1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one

C177H274N10O11 — CID 157476454

IUPAC1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one
SMILESCC(=O)C(C)(C)C(C)C.CC(C)(C)n1ccc(-c2ccccc2)n1.CC(C)(C)n1ccc(-c2ccccn2)n1.CC(C)C(C)(C)C(=O)OC(C)(C)C.CC(C)CCC(C)(C)C.CC(C)CCc1ccccc1.CC(C)COc1ccn(C(C)(C)C)n1.CC(C)Cc1ccccc1.CC(C)OCc1ccccc1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1cccc(CN2CCOCC2)c1.CC(C)c1cccc(N(C)C)c1.CCOC(=O)Cc1ccc(C(C)C)cn1.CCOc1cccc(C(C)C)c1.COc1cc(C(C)C)ccc1C.Cc1cccc(C)c1C(C)C
InChIInChI=1S/C14H21NO.C13H16N2.C12H15N3.C12H17NO2.C12H18O.C11H20N2O.C11H17N.C11H22O2.2C11H16O.2C11H16.C10H14O.C10H14.C9H20.C8H16O/c1-12(2)14-5-3-4-13(10-14)11-15-6-8-16-9-7-15;1-13(2,3)15-10-9-12(14-15)11-7-5-4-6-8-11;1-12(2,3)15-9-7-11(14-15)10-6-4-5-8-13-10;1-4-15-12(14)7-11-6-5-10(8-13-11)9(2)3;1-9(2)11-6-5-7-12(8-11)13-10(3)4;1-9(2)8-14-10-6-7-13(12-10)11(3,4)5;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)11(6,7)9(12)13-10(3,4)5;1-8(2)10-6-5-9(3)11(7-10)12-4;1-4-12-11-7-5-6-10(8-11)9(2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-10(2)8-9-11-6-4-3-5-7-11;1-9(2)11-8-10-6-4-3-5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-7-9(3,4)5;1-6(2)8(4,5)7(3)9/h3-5,10,12H,6-9,11H2,1-2H3;4-10H,1-3H3;4-9H,1-3H3;5-6,8-9H,4,7H2,1-3H3;5-10H,1-4H3;6-7,9H,8H2,1-5H3;5-9H,1-4H3;8H,1-7H3;5-8H,1-4H3;5-9H,4H2,1-3H3;5-8H,1-4H3;3-7,10H,8-9H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;8H,6-7H2,1-5H3;6H,1-5H3
InChIKeyBVQLTNZRMUZZNP-UHFFFAOYSA-N
MW2718.20 g/mol
LogP47.38
Rot. Bonds37

About 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one

1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one (PubChem CID 157476454) has the molecular formula C177H274N10O11 and a molecular weight of 2718.20 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one
PubChem CID157476454
Molecular FormulaC177H274N10O11
Molecular Weight2718.20 g/mol
Exact Mass2716.12
IUPAC Name1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one
SMILESCC(=O)C(C)(C)C(C)C.CC(C)(C)n1ccc(-c2ccccc2)n1.CC(C)(C)n1ccc(-c2ccccn2)n1.CC(C)C(C)(C)C(=O)OC(C)(C)C.CC(C)CCC(C)(C)C.CC(C)CCc1ccccc1.CC(C)COc1ccn(C(C)(C)C)n1.CC(C)Cc1ccccc1.CC(C)OCc1ccccc1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1cccc(CN2CCOCC2)c1.CC(C)c1cccc(N(C)C)c1.CCOC(=O)Cc1ccc(C(C)C)cn1.CCOc1cccc(C(C)C)c1.COc1cc(C(C)C)ccc1C.Cc1cccc(C)c1C(C)C
InChIInChI=1S/C14H21NO.C13H16N2.C12H15N3.C12H17NO2.C12H18O.C11H20N2O.C11H17N.C11H22O2.2C11H16O.2C11H16.C10H14O.C10H14.C9H20.C8H16O/c1-12(2)14-5-3-4-13(10-14)11-15-6-8-16-9-7-15;1-13(2,3)15-10-9-12(14-15)11-7-5-4-6-8-11;1-12(2,3)15-9-7-11(14-15)10-6-4-5-8-13-10;1-4-15-12(14)7-11-6-5-10(8-13-11)9(2)3;1-9(2)11-6-5-7-12(8-11)13-10(3)4;1-9(2)8-14-10-6-7-13(12-10)11(3,4)5;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)11(6,7)9(12)13-10(3,4)5;1-8(2)10-6-5-9(3)11(7-10)12-4;1-4-12-11-7-5-6-10(8-11)9(2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-10(2)8-9-11-6-4-3-5-7-11;1-9(2)11-8-10-6-4-3-5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-7-9(3,4)5;1-6(2)8(4,5)7(3)9/h3-5,10,12H,6-9,11H2,1-2H3;4-10H,1-3H3;4-9H,1-3H3;5-6,8-9H,4,7H2,1-3H3;5-10H,1-4H3;6-7,9H,8H2,1-5H3;5-9H,1-4H3;8H,1-7H3;5-8H,1-4H3;5-9H,4H2,1-3H3;5-8H,1-4H3;3-7,10H,8-9H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;8H,6-7H2,1-5H3;6H,1-5H3
InChIKeyBVQLTNZRMUZZNP-UHFFFAOYSA-N
XLogP47.38
TPSA210.77 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002718.20
LogP ≤ 547.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one?
The IUPAC name of 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one (CID 157476454) is 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one.
What is the SMILES notation for 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one?
The canonical SMILES for 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one is CC(=O)C(C)(C)C(C)C.CC(C)(C)n1ccc(-c2ccccc2)n1.CC(C)(C)n1ccc(-c2ccccn2)n1.CC(C)C(C)(C)C(=O)OC(C)(C)C.CC(C)CCC(C)(C)C.CC(C)CCc1ccccc1.CC(C)COc1ccn(C(C)(C)C)n1.CC(C)Cc1ccccc1.CC(C)OCc1ccccc1.CC(C)Oc1cccc(C(C)C)c1.CC(C)c1cccc(CN2CCOCC2)c1.CC(C)c1cccc(N(C)C)c1.CCOC(=O)Cc1ccc(C(C)C)cn1.CCOc1cccc(C(C)C)c1.COc1cc(C(C)C)ccc1C.Cc1cccc(C)c1C(C)C.
What is the InChIKey of 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one?
The InChIKey is BVQLTNZRMUZZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H16N2.C12H15N3.C12H17NO2.C12H18O.C11H20N2O.C11H17N.C11H22O2.2C11H16O.2C11H16.C10H14O.C10H14.C9H20.C8H16O/c1-12(2)14-5-3-4-13(10-14)11-15-6-8-16-9-7-15;1-13(2,3)15-10-9-12(14-15)11-7-5-4-6-8-11;1-12(2,3)15-9-7-11(14-15)10-6-4-5-8-13-10;1-4-15-12(14)7-11-6-5-10(8-13-11)9(2)3;1-9(2)11-6-5-7-12(8-11)13-10(3)4;1-9(2)8-14-10-6-7-13(12-10)11(3,4)5;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)11(6,7)9(12)13-10(3,4)5;1-8(2)10-6-5-9(3)11(7-10)12-4;1-4-12-11-7-5-6-10(8-11)9(2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-10(2)8-9-11-6-4-3-5-7-11;1-9(2)11-8-10-6-4-3-5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-7-9(3,4)5;1-6(2)8(4,5)7(3)9/h3-5,10,12H,6-9,11H2,1-2H3;4-10H,1-3H3;4-9H,1-3H3;5-6,8-9H,4,7H2,1-3H3;5-10H,1-4H3;6-7,9H,8H2,1-5H3;5-9H,1-4H3;8H,1-7H3;5-8H,1-4H3;5-9H,4H2,1-3H3;5-8H,1-4H3;3-7,10H,8-9H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8H2,1-2H3;8H,6-7H2,1-5H3;6H,1-5H3.
What are the key properties of 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one?
1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one has a molecular weight of 2718.20 g/mol, XLogP of 47.38, 37 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-methylpropoxy)pyrazole;1-tert-butyl-3-phenylpyrazole;2-(1-tert-butylpyrazol-3-yl)pyridine;tert-butyl 2,2,3-trimethylbutanoate;N,N-dimethyl-3-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;2-methoxy-1-methyl-4-propan-2-ylbenzene;3-methylbutylbenzene;2-methylpropylbenzene;propan-2-yloxymethylbenzene;4-[(3-propan-2-ylphenyl)methyl]morpholine;1-propan-2-yl-3-propan-2-yloxybenzene;2,2,5-trimethylhexane;3,3,4-trimethylpentan-2-one is sourced from PubChem (CID 157476454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).