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

C23H30ClN5O3 — CID 135384676

IUPAC1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cccc(Cl)c1N1CCCC1)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C23H30ClN5O3/c1-23(9-14-28(15-10-23)22(32)29-13-8-19(25-29)21(30)31)26(2)16-17-6-5-7-18(24)20(17)27-11-3-4-12-27/h5-8,13H,3-4,9-12,14-16H2,1-2H3,(H,30,31)
InChIKeyFQORHXLYYRLOFM-UHFFFAOYSA-N
MW459.98 g/mol
LogP3.79
Rot. Bonds5

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

1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384676) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384676
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Name1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cccc(Cl)c1N1CCCC1)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C23H30ClN5O3/c1-23(9-14-28(15-10-23)22(32)29-13-8-19(25-29)21(30)31)26(2)16-17-6-5-7-18(24)20(17)27-11-3-4-12-27/h5-8,13H,3-4,9-12,14-16H2,1-2H3,(H,30,31)
InChIKeyFQORHXLYYRLOFM-UHFFFAOYSA-N
XLogP3.79
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384275
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-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 160520476
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-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 158045086
tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate
CID 135384617
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 158479032
1-[1-[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 157173312
3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid
CID 114067335
1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563038

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384676) is 1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid is CN(Cc1cccc(Cl)c1N1CCCC1)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1.
What is the InChIKey of 1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is FQORHXLYYRLOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-23(9-14-28(15-10-23)22(32)29-13-8-19(25-29)21(30)31)26(2)16-17-6-5-7-18(24)20(17)27-11-3-4-12-27/h5-8,13H,3-4,9-12,14-16H2,1-2H3,(H,30,31).
What are the key properties of 1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 459.98 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).