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

C16H16ClN3O3 — CID 125149094

IUPAC(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C16H16ClN3O3/c1-16(15(22)23)6-7-19(10-16)14(21)11-8-18-20(9-11)13-4-2-12(17)3-5-13/h2-5,8-9H,6-7,10H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyNWERUBJZQBVKKC-INIZCTEOSA-N
MW333.78 g/mol
LogP2.46
Rot. Bonds3

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

(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125149094) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125149094
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C16H16ClN3O3/c1-16(15(22)23)6-7-19(10-16)14(21)11-8-18-20(9-11)13-4-2-12(17)3-5-13/h2-5,8-9H,6-7,10H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyNWERUBJZQBVKKC-INIZCTEOSA-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-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695801
(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148601
(3R)-1-(1-tert-butylpyrazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124682532
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258108
1-[4-[4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55770613
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146609
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46489017
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818
3-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142817
2-[4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890840

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 125149094) is (3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)C1.
What is the InChIKey of (3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NWERUBJZQBVKKC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-16(15(22)23)6-7-19(10-16)14(21)11-8-18-20(9-11)13-4-2-12(17)3-5-13/h2-5,8-9H,6-7,10H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-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-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).