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

C19H23N3O4 — CID 70736197

IUPAC(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cc(C(C)C)[nH]n2)C[C@H]1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-11(2)15-8-16(21-20-15)18(23)22-9-13(14(10-22)19(24)25)12-6-4-5-7-17(12)26-3/h4-8,11,13-14H,9-10H2,1-3H3,(H,20,21)(H,24,25)/t13-,14+/m0/s1
InChIKeyHXJKRIFFTBMPHS-UONOGXRCSA-N
MW357.41 g/mol
LogP2.48
Rot. Bonds5

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

(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70736197) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70736197
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cc(C(C)C)[nH]n2)C[C@H]1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-11(2)15-8-16(21-20-15)18(23)22-9-13(14(10-22)19(24)25)12-6-4-5-7-17(12)26-3/h4-8,11,13-14H,9-10H2,1-3H3,(H,20,21)(H,24,25)/t13-,14+/m0/s1
InChIKeyHXJKRIFFTBMPHS-UONOGXRCSA-N
XLogP2.48
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374
(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70744414
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
3-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 166520449
(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70771683
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627
(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747262
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70755018
1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane
CID 22915259
(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70769598
(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70788179

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 70736197) is (3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(C(=O)c2cc(C(C)C)[nH]n2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HXJKRIFFTBMPHS-UONOGXRCSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-11(2)15-8-16(21-20-15)18(23)22-9-13(14(10-22)19(24)25)12-6-4-5-7-17(12)26-3/h4-8,11,13-14H,9-10H2,1-3H3,(H,20,21)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70736197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).