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

C17H18ClN3O3 — CID 119113534

IUPAC(3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-11-15(9-19-21(11)14-6-4-13(18)5-7-14)16(22)20-8-2-3-12(10-20)17(23)24/h4-7,9,12H,2-3,8,10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyRWVDDWHJFWYGKD-LBPRGKRZSA-N
MW347.80 g/mol
LogP2.77
Rot. Bonds3

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

(3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119113534) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119113534
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-11-15(9-19-21(11)14-6-4-13(18)5-7-14)16(22)20-8-2-3-12(10-20)17(23)24/h4-7,9,12H,2-3,8,10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyRWVDDWHJFWYGKD-LBPRGKRZSA-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

(3S)-1-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119113662
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995131
(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99638797
1-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354409
(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119173520
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995130
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627
(3S)-1-(5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidine-3-carboxylic acid
CID 119173783
[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032264
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
(3R)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
CID 81127032
(3R)-1-(3-chloropyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 81118358

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 119113534) is (3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid is Cc1c(C(=O)N2CCC[C@H](C(=O)O)C2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is RWVDDWHJFWYGKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-11-15(9-19-21(11)14-6-4-13(18)5-7-14)16(22)20-8-2-3-12(10-20)17(23)24/h4-7,9,12H,2-3,8,10H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-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 (3S)-1-[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119113534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).