1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C20H24ClN3O3 — CID 119167618

IUPAC1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)N2CCCC(C(=O)O)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C20H24ClN3O3/c1-20(2,3)24-12-15(17(22-24)14-8-4-5-9-16(14)21)18(25)23-10-6-7-13(11-23)19(26)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,26,27)
InChIKeyQGBBOESVPLYFJD-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.90
Rot. Bonds3

About 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119167618) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119167618
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)N2CCCC(C(=O)O)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C20H24ClN3O3/c1-20(2,3)24-12-15(17(22-24)14-8-4-5-9-16(14)21)18(25)23-10-6-7-13(11-23)19(26)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,26,27)
InChIKeyQGBBOESVPLYFJD-UHFFFAOYSA-N
XLogP3.90
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119409559
[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 146136492
[(3R)-3-aminopiperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 124594316
[3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride
CID 119596816
(3S)-1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 119113435
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620567
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
(3R)-1-(3-chloropyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 81118358
(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
CID 120514108
(3S)-1-(1-methyl-5-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 120514251

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 119167618) is 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is CC(C)(C)n1cc(C(=O)N2CCCC(C(=O)O)C2)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is QGBBOESVPLYFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-20(2,3)24-12-15(17(22-24)14-8-4-5-9-16(14)21)18(25)23-10-6-7-13(11-23)19(26)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,26,27).
What are the key properties of 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 389.88 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).