N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide

C13H18N4O — CID 103727982

IUPACN-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC(C#N)C2CCCCC2)n1
InChIInChI=1S/C13H18N4O/c1-17-8-7-11(16-17)13(18)15-12(9-14)10-5-3-2-4-6-10/h7-8,10,12H,2-6H2,1H3,(H,15,18)
InChIKeyIKFDVFBKQHWAGB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.62
Rot. Bonds3

About N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide

N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103727982) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide
PubChem CID103727982
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC(C#N)C2CCCCC2)n1
InChIInChI=1S/C13H18N4O/c1-17-8-7-11(16-17)13(18)15-12(9-14)10-5-3-2-4-6-10/h7-8,10,12H,2-6H2,1H3,(H,15,18)
InChIKeyIKFDVFBKQHWAGB-UHFFFAOYSA-N
XLogP1.62
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide (CID 103727982) is N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NC(C#N)C2CCCCC2)n1.
What is the InChIKey of N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is IKFDVFBKQHWAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-8-7-11(16-17)13(18)15-12(9-14)10-5-3-2-4-6-10/h7-8,10,12H,2-6H2,1H3,(H,15,18).
What are the key properties of N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide?
N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(cyclohexyl)methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103727982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).