N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide

C21H20ClFN4O — CID 53149315

IUPACN-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C21H20ClFN4O/c22-17-2-1-3-19(12-17)25-21(28)26-10-8-15(9-11-26)16-13-24-27(14-16)20-6-4-18(23)5-7-20/h1-7,12-15H,8-11H2,(H,25,28)
InChIKeyCKZYAXFWTQMJNT-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.08
Rot. Bonds3

About N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide

N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide (PubChem CID 53149315) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide
PubChem CID53149315
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC NameN-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C21H20ClFN4O/c22-17-2-1-3-19(12-17)25-21(28)26-10-8-15(9-11-26)16-13-24-27(14-16)20-6-4-18(23)5-7-20/h1-7,12-15H,8-11H2,(H,25,28)
InChIKeyCKZYAXFWTQMJNT-UHFFFAOYSA-N
XLogP5.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide (CID 53149315) is N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide?
The InChIKey is CKZYAXFWTQMJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-17-2-1-3-19(12-17)25-21(28)26-10-8-15(9-11-26)16-13-24-27(14-16)20-6-4-18(23)5-7-20/h1-7,12-15H,8-11H2,(H,25,28).
What are the key properties of N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide?
N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 53149315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).