(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C17H18FN3O3 — CID 16675037

IUPAC(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cnn1C
InChIInChI=1S/C17H18FN3O3/c1-10-13(7-19-20(10)2)16(22)21-8-14(15(9-21)17(23)24)11-3-5-12(18)6-4-11/h3-7,14-15H,8-9H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyOCPAKDMMDXJHDZ-CABCVRRESA-N
MW331.35 g/mol
LogP1.81
Rot. Bonds3

About (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 16675037) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID16675037
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cnn1C
InChIInChI=1S/C17H18FN3O3/c1-10-13(7-19-20(10)2)16(22)21-8-14(15(9-21)17(23)24)11-3-5-12(18)6-4-11/h3-7,14-15H,8-9H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyOCPAKDMMDXJHDZ-CABCVRRESA-N
XLogP1.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70728339
(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 16674834
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70780583
(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 70724055
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 51936842
(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133116982
(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 70035367
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 70769150
(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726253

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 16675037) is (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C2)cnn1C.
What is the InChIKey of (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OCPAKDMMDXJHDZ-CABCVRRESA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-10-13(7-19-20(10)2)16(22)21-8-14(15(9-21)17(23)24)11-3-5-12(18)6-4-11/h3-7,14-15H,8-9H2,1-2H3,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16675037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).