(3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C20H18N4O3 — CID 70716066

IUPAC(3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cc(-c3ccccn3)n[nH]2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H18N4O3/c25-19(18-10-17(22-23-18)16-8-4-5-9-21-16)24-11-14(15(12-24)20(26)27)13-6-2-1-3-7-13/h1-10,14-15H,11-12H2,(H,22,23)(H,26,27)/t14-,15+/m0/s1
InChIKeyFERJZBBLRAFPIA-LSDHHAIUSA-N
MW362.39 g/mol
LogP2.41
Rot. Bonds4

About (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70716066) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70716066
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cc(-c3ccccn3)n[nH]2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H18N4O3/c25-19(18-10-17(22-23-18)16-8-4-5-9-21-16)24-11-14(15(12-24)20(26)27)13-6-2-1-3-7-13/h1-10,14-15H,11-12H2,(H,22,23)(H,26,27)/t14-,15+/m0/s1
InChIKeyFERJZBBLRAFPIA-LSDHHAIUSA-N
XLogP2.41
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3-phenyl-1H-pyrazol-5-yl)-(3-pyridin-2-yloxyazetidin-1-yl)methanone
CID 122247037
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 162638087
(2-fluorophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799893
[2-(4-chlorophenyl)morpholin-4-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 74242341
(3-chlorophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799985
(3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799842
(3S,4S)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949192
(3S)-N-cyclopropyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 92892702
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
[(2S,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 164693118
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 70848684

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 70716066) is (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cc(-c3ccccn3)n[nH]2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FERJZBBLRAFPIA-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-19(18-10-17(22-23-18)16-8-4-5-9-21-16)24-11-14(15(12-24)20(26)27)13-6-2-1-3-7-13/h1-10,14-15H,11-12H2,(H,22,23)(H,26,27)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70716066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).