3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one

C173H256N26O9 — CID 167541656

IUPAC3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncc(C#CC2CC2)c1.CC(C)(C)c1cncc(OC2CC2)c1.CC(C)(C)c1cncc(OCc2ccccc2)c1.CC(C)(C)c1cncc(Oc2ccccc2)c1.CC(C)(C)n1cc(O)cn1.CCOc1cncc(C(C)(C)C)c1.CCn1cc(C(C)(C)C)cn1.CN(C)C(=O)c1cncc(C(C)(C)C)c1.COc1cncc(C(C)(C)C)c1.COc1cnccc1C(C)(C)C.Cc1cc(C(C)(C)C)cnc1N.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C16H19NO.C15H17NO.C14H17N.C12H18N2O.C12H17NO.C11H17NO.C10H16N2.2C10H15NO.C9H14N2.C9H16N2.C9H13NO.C8H14N2.C7H12N2O.3C7H12N2/c1-16(2,3)14-9-15(11-17-10-14)18-12-13-7-5-4-6-8-13;1-15(2,3)12-9-14(11-16-10-12)17-13-7-5-4-6-8-13;1-14(2,3)13-8-12(9-15-10-13)7-6-11-4-5-11;1-12(2,3)10-6-9(7-13-8-10)11(15)14(4)5;1-12(2,3)9-6-11(8-13-7-9)14-10-4-5-10;1-5-13-10-6-9(7-12-8-10)11(2,3)4;1-7-5-8(10(2,3)4)6-12-9(7)11;1-10(2,3)8-5-9(12-4)7-11-6-8;1-10(2,3)8-5-6-11-7-9(8)12-4;1-9(2,3)7-4-5-8(10)11-6-7;1-5-11-7-8(6-10-11)9(2,3)4;1-9(2,3)7-4-5-8(11)10-6-7;1-8(2,3)7-5-9-10(4)6-7;1-7(2,3)9-5-6(10)4-8-9;2*1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6/h4-11H,12H2,1-3H3;4-11H,1-3H3;8-11H,4-5H2,1-3H3;6-8H,1-5H3;6-8,10H,4-5H2,1-3H3;6-8H,5H2,1-4H3;5-6H,1-4H3,(H2,11,12);2*5-7H,1-4H3;4-6H,1-3H3,(H2,10,11);6-7H,5H2,1-4H3;4-6H,1-3H3,(H,10,11);5-6H,1-4H3;4-5,10H,1-3H3;3*4-5H,1-3H3,(H,8,9)
InChIKeyBGSRZPFRIXKFFF-UHFFFAOYSA-N
MW2844.12 g/mol
LogP40.11
Rot. Bonds13

About 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one

3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one (PubChem CID 167541656) has the molecular formula C173H256N26O9 and a molecular weight of 2844.12 g/mol. Its IUPAC name is 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one
PubChem CID167541656
Molecular FormulaC173H256N26O9
Molecular Weight2844.12 g/mol
Exact Mass2842.04
IUPAC Name3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncc(C#CC2CC2)c1.CC(C)(C)c1cncc(OC2CC2)c1.CC(C)(C)c1cncc(OCc2ccccc2)c1.CC(C)(C)c1cncc(Oc2ccccc2)c1.CC(C)(C)n1cc(O)cn1.CCOc1cncc(C(C)(C)C)c1.CCn1cc(C(C)(C)C)cn1.CN(C)C(=O)c1cncc(C(C)(C)C)c1.COc1cncc(C(C)(C)C)c1.COc1cnccc1C(C)(C)C.Cc1cc(C(C)(C)C)cnc1N.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C16H19NO.C15H17NO.C14H17N.C12H18N2O.C12H17NO.C11H17NO.C10H16N2.2C10H15NO.C9H14N2.C9H16N2.C9H13NO.C8H14N2.C7H12N2O.3C7H12N2/c1-16(2,3)14-9-15(11-17-10-14)18-12-13-7-5-4-6-8-13;1-15(2,3)12-9-14(11-16-10-12)17-13-7-5-4-6-8-13;1-14(2,3)13-8-12(9-15-10-13)7-6-11-4-5-11;1-12(2,3)10-6-9(7-13-8-10)11(15)14(4)5;1-12(2,3)9-6-11(8-13-7-9)14-10-4-5-10;1-5-13-10-6-9(7-12-8-10)11(2,3)4;1-7-5-8(10(2,3)4)6-12-9(7)11;1-10(2,3)8-5-9(12-4)7-11-6-8;1-10(2,3)8-5-6-11-7-9(8)12-4;1-9(2,3)7-4-5-8(10)11-6-7;1-5-11-7-8(6-10-11)9(2,3)4;1-9(2,3)7-4-5-8(11)10-6-7;1-8(2,3)7-5-9-10(4)6-7;1-7(2,3)9-5-6(10)4-8-9;2*1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6/h4-11H,12H2,1-3H3;4-11H,1-3H3;8-11H,4-5H2,1-3H3;6-8H,1-5H3;6-8,10H,4-5H2,1-3H3;6-8H,5H2,1-4H3;5-6H,1-4H3,(H2,11,12);2*5-7H,1-4H3;4-6H,1-3H3,(H2,10,11);6-7H,5H2,1-4H3;4-6H,1-3H3,(H,10,11);5-6H,1-4H3;4-5,10H,1-3H3;3*4-5H,1-3H3,(H,8,9)
InChIKeyBGSRZPFRIXKFFF-UHFFFAOYSA-N
XLogP40.11
TPSA449.22 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002844.12
LogP ≤ 540.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one?
The IUPAC name of 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one (CID 167541656) is 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one.
What is the SMILES notation for 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one?
The canonical SMILES for 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one is CC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncc(C#CC2CC2)c1.CC(C)(C)c1cncc(OC2CC2)c1.CC(C)(C)c1cncc(OCc2ccccc2)c1.CC(C)(C)c1cncc(Oc2ccccc2)c1.CC(C)(C)n1cc(O)cn1.CCOc1cncc(C(C)(C)C)c1.CCn1cc(C(C)(C)C)cn1.CN(C)C(=O)c1cncc(C(C)(C)C)c1.COc1cncc(C(C)(C)C)c1.COc1cnccc1C(C)(C)C.Cc1cc(C(C)(C)C)cnc1N.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one?
The InChIKey is BGSRZPFRIXKFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.C15H17NO.C14H17N.C12H18N2O.C12H17NO.C11H17NO.C10H16N2.2C10H15NO.C9H14N2.C9H16N2.C9H13NO.C8H14N2.C7H12N2O.3C7H12N2/c1-16(2,3)14-9-15(11-17-10-14)18-12-13-7-5-4-6-8-13;1-15(2,3)12-9-14(11-16-10-12)17-13-7-5-4-6-8-13;1-14(2,3)13-8-12(9-15-10-13)7-6-11-4-5-11;1-12(2,3)10-6-9(7-13-8-10)11(15)14(4)5;1-12(2,3)9-6-11(8-13-7-9)14-10-4-5-10;1-5-13-10-6-9(7-12-8-10)11(2,3)4;1-7-5-8(10(2,3)4)6-12-9(7)11;1-10(2,3)8-5-9(12-4)7-11-6-8;1-10(2,3)8-5-6-11-7-9(8)12-4;1-9(2,3)7-4-5-8(10)11-6-7;1-5-11-7-8(6-10-11)9(2,3)4;1-9(2,3)7-4-5-8(11)10-6-7;1-8(2,3)7-5-9-10(4)6-7;1-7(2,3)9-5-6(10)4-8-9;2*1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-8-9-6/h4-11H,12H2,1-3H3;4-11H,1-3H3;8-11H,4-5H2,1-3H3;6-8H,1-5H3;6-8,10H,4-5H2,1-3H3;6-8H,5H2,1-4H3;5-6H,1-4H3,(H2,11,12);2*5-7H,1-4H3;4-6H,1-3H3,(H2,10,11);6-7H,5H2,1-4H3;4-6H,1-3H3,(H,10,11);5-6H,1-4H3;4-5,10H,1-3H3;3*4-5H,1-3H3,(H,8,9).
What are the key properties of 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one?
3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one has a molecular weight of 2844.12 g/mol, XLogP of 40.11, 13 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2-cyclopropylethynyl)pyridine;3-tert-butyl-5-cyclopropyloxypyridine;5-tert-butyl-N,N-dimethylpyridine-3-carboxamide;3-tert-butyl-5-ethoxypyridine;4-tert-butyl-1-ethylpyrazole;3-tert-butyl-5-methoxypyridine;4-tert-butyl-3-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridin-2-amine;3-tert-butyl-5-phenoxypyridine;3-tert-butyl-5-phenylmethoxypyridine;bis(4-tert-butyl-1H-pyrazole);5-tert-butyl-1H-pyrazole;1-tert-butylpyrazol-4-ol;5-tert-butylpyridin-2-amine;5-tert-butyl-1H-pyridin-2-one is sourced from PubChem (CID 167541656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).