3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole

C51H88F3N13 — CID 162107385

IUPAC3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)nn1C.Cn1cnc(C(C)(C)C)c1.Cn1nc(C(C)(C)C)cc1C(F)(F)F.Cn1ncc(C(C)(C)C)n1
InChIInChI=1S/C10H18N2.C9H13F3N2.C9H16N2.2C8H14N2.C7H13N3/c1-6-12-8(2)7-9(11-12)10(3,4)5;1-8(2,3)6-5-7(9(10,11)12)14(4)13-6;1-7-6-8(9(2,3)4)10-11(7)5;1-8(2,3)7-5-10(4)6-9-7;1-6-5-7(10-9-6)8(2,3)4;1-7(2,3)6-5-8-10(4)9-6/h7H,6H2,1-5H3;5H,1-4H3;6H,1-5H3;5-6H,1-4H3;5H,1-4H3,(H,9,10);5H,1-4H3
InChIKeyZFRLQFVVTCMXNA-UHFFFAOYSA-N
MW940.35 g/mol
LogP12.12
Rot. Bonds1

About 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole

3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 162107385) has the molecular formula C51H88F3N13 and a molecular weight of 940.35 g/mol. Its IUPAC name is 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID162107385
Molecular FormulaC51H88F3N13
Molecular Weight940.35 g/mol
Exact Mass939.72
IUPAC Name3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)nn1C.Cn1cnc(C(C)(C)C)c1.Cn1nc(C(C)(C)C)cc1C(F)(F)F.Cn1ncc(C(C)(C)C)n1
InChIInChI=1S/C10H18N2.C9H13F3N2.C9H16N2.2C8H14N2.C7H13N3/c1-6-12-8(2)7-9(11-12)10(3,4)5;1-8(2,3)6-5-7(9(10,11)12)14(4)13-6;1-7-6-8(9(2,3)4)10-11(7)5;1-8(2,3)7-5-10(4)6-9-7;1-6-5-7(10-9-6)8(2,3)4;1-7(2,3)6-5-8-10(4)9-6/h7H,6H2,1-5H3;5H,1-4H3;6H,1-5H3;5-6H,1-4H3;5H,1-4H3,(H,9,10);5H,1-4H3
InChIKeyZFRLQFVVTCMXNA-UHFFFAOYSA-N
XLogP12.12
TPSA130.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.35
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole (CID 162107385) is 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole is CCn1nc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)nn1C.Cn1cnc(C(C)(C)C)c1.Cn1nc(C(C)(C)C)cc1C(F)(F)F.Cn1ncc(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is ZFRLQFVVTCMXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.C9H13F3N2.C9H16N2.2C8H14N2.C7H13N3/c1-6-12-8(2)7-9(11-12)10(3,4)5;1-8(2,3)6-5-7(9(10,11)12)14(4)13-6;1-7-6-8(9(2,3)4)10-11(7)5;1-8(2,3)7-5-10(4)6-9-7;1-6-5-7(10-9-6)8(2,3)4;1-7(2,3)6-5-8-10(4)9-6/h7H,6H2,1-5H3;5H,1-4H3;6H,1-5H3;5-6H,1-4H3;5H,1-4H3,(H,9,10);5H,1-4H3.
What are the key properties of 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 940.35 g/mol, XLogP of 12.12, 1 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 162107385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).