(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H23N3O4 — CID 16668567

IUPAC(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(OC)cc3)C2)c(C)n1
InChIInChI=1S/C19H23N3O4/c1-4-22-11-15(12(2)20-22)18(23)21-9-16(17(10-21)19(24)25)13-5-7-14(26-3)8-6-13/h5-8,11,16-17H,4,9-10H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyJRWAMYBOQDJCBD-DLBZAZTESA-N
MW357.41 g/mol
LogP2.16
Rot. Bonds5

About (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 16668567) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID16668567
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(OC)cc3)C2)c(C)n1
InChIInChI=1S/C19H23N3O4/c1-4-22-11-15(12(2)20-22)18(23)21-9-16(17(10-21)19(24)25)13-5-7-14(26-3)8-6-13/h5-8,11,16-17H,4,9-10H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyJRWAMYBOQDJCBD-DLBZAZTESA-N
XLogP2.16
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114030
(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70712849
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
1-benzoyl-N,N-diethyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680303
(3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 167958497
(1-ethyl-3-methylpyrazol-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 19575922
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
(1,3-dimethylpyrazol-4-yl)-[(3R)-3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]methanone
CID 124977561
(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 166267858
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 78086001
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 16668567) is (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCn1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(OC)cc3)C2)c(C)n1.
What is the InChIKey of (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JRWAMYBOQDJCBD-DLBZAZTESA-N. The full InChI is InChI=1S/C19H23N3O4/c1-4-22-11-15(12(2)20-22)18(23)21-9-16(17(10-21)19(24)25)13-5-7-14(26-3)8-6-13/h5-8,11,16-17H,4,9-10H2,1-3H3,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).