1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

C17H18ClN3O3 — CID 122119592

IUPAC1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cn[nH]c2-c2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClN3O3/c1-10-5-12(17(23)24)9-21(8-10)16(22)14-7-19-20-15(14)11-3-2-4-13(18)6-11/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,19,20)(H,23,24)
InChIKeyXJMAXCMQTLYNSZ-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.91
Rot. Bonds3

About 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119592) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119592
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cn[nH]c2-c2cccc(Cl)c2)C1
InChIInChI=1S/C17H18ClN3O3/c1-10-5-12(17(23)24)9-21(8-10)16(22)14-7-19-20-15(14)11-3-2-4-13(18)6-11/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,19,20)(H,23,24)
InChIKeyXJMAXCMQTLYNSZ-UHFFFAOYSA-N
XLogP2.91
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119923
(4-aminopiperidin-1-yl)-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 119375417
1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117917
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 16596749
5-methyl-1-(5-methyl-1H-indazole-7-carbonyl)piperidine-3-carboxylic acid
CID 122118408
[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]methanone
CID 138999900
(2,3-dichlorophenyl)-[4-(5-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 55869721
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 17424319
1-[2-(3-chlorophenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118112
(3S)-1-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 129466182
1-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354808
4-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid
CID 56877528

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (CID 122119592) is 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2cn[nH]c2-c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is XJMAXCMQTLYNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-10-5-12(17(23)24)9-21(8-10)16(22)14-7-19-20-15(14)11-3-2-4-13(18)6-11/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).