1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid

C16H16ClN3O3 — CID 154739511

IUPAC1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)CC1
InChIInChI=1S/C16H16ClN3O3/c17-13-2-1-3-14(8-13)20-10-12(9-18-20)15(21)19-6-4-11(5-7-19)16(22)23/h1-3,8-11H,4-7H2,(H,22,23)
InChIKeySUMPUEFNMOQLOF-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.46
Rot. Bonds3

About 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid

1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid (PubChem CID 154739511) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
PubChem CID154739511
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)CC1
InChIInChI=1S/C16H16ClN3O3/c17-13-2-1-3-14(8-13)20-10-12(9-18-20)15(21)19-6-4-11(5-7-19)16(22)23/h1-3,8-11H,4-7H2,(H,22,23)
InChIKeySUMPUEFNMOQLOF-UHFFFAOYSA-N
XLogP2.46
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
CID 119412281
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55876833
[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 94582638
[1-(3-chlorophenyl)pyrazol-4-yl]-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55883003
[1-(3-chlorophenyl)pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579544
1-[1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 75469055
(4-aminopiperidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 28742248
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 60667576
[1-(3-chlorophenyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124684827
[1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone
CID 95582875
N-(2-aminoethyl)-1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxamide
CID 119481502
4-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673228

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid (CID 154739511) is 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)CC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is SUMPUEFNMOQLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-13-2-1-3-14(8-13)20-10-12(9-18-20)15(21)19-6-4-11(5-7-19)16(22)23/h1-3,8-11H,4-7H2,(H,22,23).
What are the key properties of 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid?
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 333.78 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 154739511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).