1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid

C16H16ClN3O4 — CID 154848741

IUPAC1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC(=O)N2CC[C@@H](O)[C@H]2c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN3O4/c17-11-3-1-10(2-4-11)15-13(21)6-8-20(15)14(22)9-19-7-5-12(18-19)16(23)24/h1-5,7,13,15,21H,6,8-9H2,(H,23,24)/t13-,15-/m1/s1
InChIKeyZEPFMZLAWXGGHV-UKRRQHHQSA-N
MW349.77 g/mol
LogP1.57
Rot. Bonds4

About 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 154848741) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID154848741
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC(=O)N2CC[C@@H](O)[C@H]2c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN3O4/c17-11-3-1-10(2-4-11)15-13(21)6-8-20(15)14(22)9-19-7-5-12(18-19)16(23)24/h1-5,7,13,15,21H,6,8-9H2,(H,23,24)/t13-,15-/m1/s1
InChIKeyZEPFMZLAWXGGHV-UKRRQHHQSA-N
XLogP1.57
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide
CID 166405811
1-(2-aminoethyl)pyrazole-3-carboxylic acid
CID 155971421
1-(2,3-dichloroprop-2-enyl)pyrazole-3-carboxylic acid
CID 79173876
[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-(3,5-dimethyl-1,2-thiazol-4-yl)methanone
CID 128895322
1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid
CID 19470858
(2R,3R)-2-(4-chlorophenyl)-N-(3,3-dimethylcyclobutyl)-3-hydroxypyrrolidine-1-carboxamide
CID 136583872
1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374
5-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-5H-indolizin-8-one
CID 128895306
1-[3-(4-chlorophenyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 118765182
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410
1-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624260
1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-3-carboxylic acid
CID 19624250

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 154848741) is 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(CC(=O)N2CC[C@@H](O)[C@H]2c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is ZEPFMZLAWXGGHV-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c17-11-3-1-10(2-4-11)15-13(21)6-8-20(15)14(22)9-19-7-5-12(18-19)16(23)24/h1-5,7,13,15,21H,6,8-9H2,(H,23,24)/t13-,15-/m1/s1.
What are the key properties of 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid?
1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 349.77 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 154848741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).