5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide

C16H19ClN4O — CID 95826977

IUPAC5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
SMILESCNC(=O)c1cn[nH]c1[C@@H]1CCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C16H19ClN4O/c1-18-16(22)13-9-19-20-15(13)14-6-3-7-21(14)10-11-4-2-5-12(17)8-11/h2,4-5,8-9,14H,3,6-7,10H2,1H3,(H,18,22)(H,19,20)/t14-/m0/s1
InChIKeyKJKLCIBXWOACBW-AWEZNQCLSA-N
MW318.81 g/mol
LogP2.76
Rot. Bonds4

About 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide

5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 95826977) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
PubChem CID95826977
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
SMILESCNC(=O)c1cn[nH]c1[C@@H]1CCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C16H19ClN4O/c1-18-16(22)13-9-19-20-15(13)14-6-3-7-21(14)10-11-4-2-5-12(17)8-11/h2,4-5,8-9,14H,3,6-7,10H2,1H3,(H,18,22)(H,19,20)/t14-/m0/s1
InChIKeyKJKLCIBXWOACBW-AWEZNQCLSA-N
XLogP2.76
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-5-[(2S)-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1H-pyrazole-4-carboxamide
CID 95848415
5-[(2S)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-4-methyl-1H-pyrazole
CID 95824213
5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 110272256
N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 110088134
N-methyl-5-[1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-1H-pyrazole-4-carboxamide
CID 110272292
N-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]-1H-pyrazole-4-carboxamide
CID 110272260
N-methyl-3-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzamide
CID 128973937
5-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-4-methyl-1H-pyrazole
CID 95826979
5-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 166229602
N,N-dimethyl-5-[1-(2-phenylethyl)pyrrolidin-2-yl]-1H-pyrazole-4-carboxamide
CID 110250337
6-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 110162019
N-methyl-5-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-1H-pyrazole-4-carboxamide
CID 110272277

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide (CID 95826977) is 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide is CNC(=O)c1cn[nH]c1[C@@H]1CCCN1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is KJKLCIBXWOACBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-18-16(22)13-9-19-20-15(13)14-6-3-7-21(14)10-11-4-2-5-12(17)8-11/h2,4-5,8-9,14H,3,6-7,10H2,1H3,(H,18,22)(H,19,20)/t14-/m0/s1.
What are the key properties of 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide?
5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 95826977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).