N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide

C22H21ClN4O2 — CID 121317991

IUPACN-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccn[nH]3)c2)C1
InChIInChI=1S/C22H21ClN4O2/c23-18-6-8-19(9-7-18)25-21(28)17-5-2-12-27(14-17)22(29)16-4-1-3-15(13-16)20-10-11-24-26-20/h1,3-4,6-11,13,17H,2,5,12,14H2,(H,24,26)(H,25,28)
InChIKeyYJKDJQRXFSYKSN-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.22
Rot. Bonds4

About N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide

N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide (PubChem CID 121317991) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide
PubChem CID121317991
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccn[nH]3)c2)C1
InChIInChI=1S/C22H21ClN4O2/c23-18-6-8-19(9-7-18)25-21(28)17-5-2-12-27(14-17)22(29)16-4-1-3-15(13-16)20-10-11-24-26-20/h1,3-4,6-11,13,17H,2,5,12,14H2,(H,24,26)(H,25,28)
InChIKeyYJKDJQRXFSYKSN-UHFFFAOYSA-N
XLogP4.22
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide (CID 121317991) is N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide is O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccn[nH]3)c2)C1.
What is the InChIKey of N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide?
The InChIKey is YJKDJQRXFSYKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c23-18-6-8-19(9-7-18)25-21(28)17-5-2-12-27(14-17)22(29)16-4-1-3-15(13-16)20-10-11-24-26-20/h1,3-4,6-11,13,17H,2,5,12,14H2,(H,24,26)(H,25,28).
What are the key properties of N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide?
N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-[3-(1H-pyrazol-5-yl)benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 121317991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).