1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid

C17H18ClN3O3 — CID 120512359

IUPAC1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)CC2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C17H18ClN3O3/c1-11-9-15(19-21(11)14-4-2-3-13(18)10-14)16(22)20-7-5-12(6-8-20)17(23)24/h2-4,9-10,12H,5-8H2,1H3,(H,23,24)
InChIKeyKULNPLYHWSKNST-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.77
Rot. Bonds3

About 1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid

1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 120512359) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID120512359
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)CC2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C17H18ClN3O3/c1-11-9-15(19-21(11)14-4-2-3-13(18)10-14)16(22)20-7-5-12(6-8-20)17(23)24/h2-4,9-10,12H,5-8H2,1H3,(H,23,24)
InChIKeyKULNPLYHWSKNST-UHFFFAOYSA-N
XLogP2.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120533881
ethyl 4-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 110373026
(6R)-4-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]-6-methylmorpholine-2-carboxylic acid
CID 120536281
[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997379
[4-(1-aminoethyl)piperidin-1-yl]-(5-methyl-1-phenylpyrazol-3-yl)methanone;hydrochloride
CID 119518631
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 119636938
1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117129
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154739511
N-[1-(5-methyl-1-phenylpyrazole-3-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 55790604
2-[[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]-cyclopropylamino]acetic acid
CID 120517696
1-(5-methyl-1-phenylpyrazole-3-carbonyl)-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55809952
1-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 99177758

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid (CID 120512359) is 1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid is Cc1cc(C(=O)N2CCC(C(=O)O)CC2)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is KULNPLYHWSKNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-11-9-15(19-21(11)14-4-2-3-13(18)10-14)16(22)20-7-5-12(6-8-20)17(23)24/h2-4,9-10,12H,5-8H2,1H3,(H,23,24).
What are the key properties of 1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid?
1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 2.77, 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)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 120512359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).