4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

C24H32ClN5O3 — CID 160520476

IUPAC4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN(C)C2(C)CCN(C(=O)n3cc(Cl)c(C(=O)O)n3)CC2)c(N2CCCC2)c1
InChIInChI=1S/C24H32ClN5O3/c1-17-6-7-18(20(14-17)28-10-4-5-11-28)15-27(3)24(2)8-12-29(13-9-24)23(33)30-16-19(25)21(26-30)22(31)32/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H,31,32)
InChIKeyQUEZNCTVLGVRIW-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.10
Rot. Bonds5

About 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 160520476) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID160520476
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN(C)C2(C)CCN(C(=O)n3cc(Cl)c(C(=O)O)n3)CC2)c(N2CCCC2)c1
InChIInChI=1S/C24H32ClN5O3/c1-17-6-7-18(20(14-17)28-10-4-5-11-28)15-27(3)24(2)8-12-29(13-9-24)23(33)30-16-19(25)21(26-30)22(31)32/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H,31,32)
InChIKeyQUEZNCTVLGVRIW-UHFFFAOYSA-N
XLogP4.10
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384812
1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384275
4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
CID 161255352
1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384676
1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384539
1-[1-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 157219149
4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 159190755
N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide
CID 148867204
(4-chloropyrazol-1-yl)-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 162170136
1-(2-ethyl-5-methylphenyl)pyrrolidine
CID 89060262
[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
1-[4-chloro-1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone
CID 158855940

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 160520476) is 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is Cc1ccc(CN(C)C2(C)CCN(C(=O)n3cc(Cl)c(C(=O)O)n3)CC2)c(N2CCCC2)c1.
What is the InChIKey of 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is QUEZNCTVLGVRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-17-6-7-18(20(14-17)28-10-4-5-11-28)15-27(3)24(2)8-12-29(13-9-24)23(33)30-16-19(25)21(26-30)22(31)32/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H,31,32).
What are the key properties of 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 474.01 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 160520476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).