(3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C24H25FN4O3 — CID 70664751

IUPAC(3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(N2CCCC2)n(-c2ccccc2F)n1
InChIInChI=1S/C24H25FN4O3/c1-16-8-2-3-9-17(16)19(15-23(30)31)26-24(32)20-14-22(28-12-6-7-13-28)29(27-20)21-11-5-4-10-18(21)25/h2-5,8-11,14,19H,6-7,12-13,15H2,1H3,(H,26,32)(H,30,31)/t19-/m0/s1
InChIKeyVRPZOUBSUKZPJJ-IBGZPJMESA-N
MW436.49 g/mol
LogP3.87
Rot. Bonds7

About (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 70664751) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID70664751
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name(3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(N2CCCC2)n(-c2ccccc2F)n1
InChIInChI=1S/C24H25FN4O3/c1-16-8-2-3-9-17(16)19(15-23(30)31)26-24(32)20-14-22(28-12-6-7-13-28)29(27-20)21-11-5-4-10-18(21)25/h2-5,8-11,14,19H,6-7,12-13,15H2,1H3,(H,26,32)(H,30,31)/t19-/m0/s1
InChIKeyVRPZOUBSUKZPJJ-IBGZPJMESA-N
XLogP3.87
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 70664751) is (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(N2CCCC2)n(-c2ccccc2F)n1.
What is the InChIKey of (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is VRPZOUBSUKZPJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-16-8-2-3-9-17(16)19(15-23(30)31)26-24(32)20-14-22(28-12-6-7-13-28)29(27-20)21-11-5-4-10-18(21)25/h2-5,8-11,14,19H,6-7,12-13,15H2,1H3,(H,26,32)(H,30,31)/t19-/m0/s1.
What are the key properties of (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 436.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-fluorophenyl)-5-pyrrolidin-1-ylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 70664751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).