3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide

C17H20ClN3O — CID 2164581

IUPAC3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C17H20ClN3O/c18-15-10-19-21(12-15)11-13-5-4-6-14(9-13)17(22)20-16-7-2-1-3-8-16/h4-6,9-10,12,16H,1-3,7-8,11H2,(H,20,22)
InChIKeyVXPJSAPZHHABMS-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.65
Rot. Bonds4

About 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide

3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide (PubChem CID 2164581) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide
PubChem CID2164581
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C17H20ClN3O/c18-15-10-19-21(12-15)11-13-5-4-6-14(9-13)17(22)20-16-7-2-1-3-8-16/h4-6,9-10,12,16H,1-3,7-8,11H2,(H,20,22)
InChIKeyVXPJSAPZHHABMS-UHFFFAOYSA-N
XLogP3.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide (CID 2164581) is 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide is O=C(NC1CCCCC1)c1cccc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide?
The InChIKey is VXPJSAPZHHABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c18-15-10-19-21(12-15)11-13-5-4-6-14(9-13)17(22)20-16-7-2-1-3-8-16/h4-6,9-10,12,16H,1-3,7-8,11H2,(H,20,22).
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide?
3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide has a molecular weight of 317.82 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 2164581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).