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

C15H14FN3O3 — CID 95807309

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2ccn[nH]2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O3/c16-10-3-1-9(2-4-10)11-7-19(8-12(11)15(21)22)14(20)13-5-6-17-18-13/h1-6,11-12H,7-8H2,(H,17,18)(H,21,22)/t11-,12+/m1/s1
InChIKeyZYFOSDJPLGKMJK-NEPJUHHUSA-N
MW303.29 g/mol
LogP1.49
Rot. Bonds3

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

(3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 95807309) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID95807309
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2ccn[nH]2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O3/c16-10-3-1-9(2-4-10)11-7-19(8-12(11)15(21)22)14(20)13-5-6-17-18-13/h1-6,11-12H,7-8H2,(H,17,18)(H,21,22)/t11-,12+/m1/s1
InChIKeyZYFOSDJPLGKMJK-NEPJUHHUSA-N
XLogP1.49
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 95807309) is (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2ccn[nH]2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZYFOSDJPLGKMJK-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H14FN3O3/c16-10-3-1-9(2-4-10)11-7-19(8-12(11)15(21)22)14(20)13-5-6-17-18-13/h1-6,11-12H,7-8H2,(H,17,18)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95807309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).