N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide

C24H26ClFN4O — CID 110088134

IUPACN-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cn[nH]c1C1CCCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H26ClFN4O/c1-29(15-17-7-3-2-4-8-17)24(31)19-14-27-28-23(19)22-9-5-6-12-30(22)16-18-10-11-20(25)21(26)13-18/h2-4,7-8,10-11,13-14,22H,5-6,9,12,15-16H2,1H3,(H,27,28)
InChIKeyACNXWMWBUBNUMP-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.20
Rot. Bonds6

About N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide

N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 110088134) has the molecular formula C24H26ClFN4O and a molecular weight of 440.95 g/mol. Its IUPAC name is N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
PubChem CID110088134
Molecular FormulaC24H26ClFN4O
Molecular Weight440.95 g/mol
Exact Mass440.18
IUPAC NameN-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cn[nH]c1C1CCCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H26ClFN4O/c1-29(15-17-7-3-2-4-8-17)24(31)19-14-27-28-23(19)22-9-5-6-12-30(22)16-18-10-11-20(25)21(26)13-18/h2-4,7-8,10-11,13-14,22H,5-6,9,12,15-16H2,1H3,(H,27,28)
InChIKeyACNXWMWBUBNUMP-UHFFFAOYSA-N
XLogP5.20
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methyl-5-[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide
CID 124998845
5-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 166229602
N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95805312
N-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 110083044
N-benzyl-5-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95805298
N,N-dimethyl-5-[1-(2-phenylethyl)pyrrolidin-2-yl]-1H-pyrazole-4-carboxamide
CID 110250337
5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95826977
5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-4-methyl-1H-pyrazole
CID 95826979
5-[(2S)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-4-methyl-1H-pyrazole
CID 95824213
N-benzyl-N-methyl-5-[(3R)-1-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 124965902
N-benzyl-N-methyl-5-[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 95805304
N-benzyl-N-methyl-5-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 125007348

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide (CID 110088134) is N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide is CN(Cc1ccccc1)C(=O)c1cn[nH]c1C1CCCCN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is ACNXWMWBUBNUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O/c1-29(15-17-7-3-2-4-8-17)24(31)19-14-27-28-23(19)22-9-5-6-12-30(22)16-18-10-11-20(25)21(26)13-18/h2-4,7-8,10-11,13-14,22H,5-6,9,12,15-16H2,1H3,(H,27,28).
What are the key properties of N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide?
N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 440.95 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 110088134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).