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

C16H16ClN3O3 — CID 119173755

IUPAC(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C16H16ClN3O3/c17-12-4-1-5-13(9-12)20-8-6-14(18-20)15(21)19-7-2-3-11(10-19)16(22)23/h1,4-6,8-9,11H,2-3,7,10H2,(H,22,23)/t11-/m0/s1
InChIKeyDVBQTMOGRWFDRL-NSHDSACASA-N
MW333.78 g/mol
LogP2.46
Rot. Bonds3

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

(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119173755) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID119173755
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C1
InChIInChI=1S/C16H16ClN3O3/c17-12-4-1-5-13(9-12)20-8-6-14(18-20)15(21)19-7-2-3-11(10-19)16(22)23/h1,4-6,8-9,11H,2-3,7,10H2,(H,22,23)/t11-/m0/s1
InChIKeyDVBQTMOGRWFDRL-NSHDSACASA-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)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 124576615
[1-(3-chlorophenyl)pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110901194
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 95149478
(2S)-4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]morpholine-2-carboxylic acid
CID 125120451
1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353697
(3R)-1-(4-chloropyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 81118172
[1-(3-chlorophenyl)pyrazol-3-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 55930139
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 120660118
1-[1-(4-fluorophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355330
(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 124576728
4-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229443
[2-(aminomethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone
CID 119467359

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid (CID 119173755) is (3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C1.
What is the InChIKey of (3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is DVBQTMOGRWFDRL-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-12-4-1-5-13(9-12)20-8-6-14(18-20)15(21)19-7-2-3-11(10-19)16(22)23/h1,4-6,8-9,11H,2-3,7,10H2,(H,22,23)/t11-/m0/s1.
What are the key properties of (3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-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 (3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).