1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide

C16H24N4O — CID 56791718

IUPAC1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide
SMILESCC1CCCC(C#N)(NC(=O)c2cnn(C(C)(C)C)c2)C1
InChIInChI=1S/C16H24N4O/c1-12-6-5-7-16(8-12,11-17)19-14(21)13-9-18-20(10-13)15(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,19,21)
InChIKeyZSBWSZHACMPMCR-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.84
Rot. Bonds2

About 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide

1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide (PubChem CID 56791718) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide
PubChem CID56791718
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide
SMILESCC1CCCC(C#N)(NC(=O)c2cnn(C(C)(C)C)c2)C1
InChIInChI=1S/C16H24N4O/c1-12-6-5-7-16(8-12,11-17)19-14(21)13-9-18-20(10-13)15(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,19,21)
InChIKeyZSBWSZHACMPMCR-UHFFFAOYSA-N
XLogP2.84
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide (CID 56791718) is 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide is CC1CCCC(C#N)(NC(=O)c2cnn(C(C)(C)C)c2)C1.
What is the InChIKey of 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide?
The InChIKey is ZSBWSZHACMPMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12-6-5-7-16(8-12,11-17)19-14(21)13-9-18-20(10-13)15(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,19,21).
What are the key properties of 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide?
1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide is sourced from PubChem (CID 56791718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).