(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C20H18FN3O4 — CID 71451692

IUPAC(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C20H18FN3O4/c1-12-5-2-3-8-15(12)16(11-19(26)27)22-20(28)17-10-18(25)24(23-17)14-7-4-6-13(21)9-14/h2-10,16,23H,11H2,1H3,(H,22,28)(H,26,27)/t16-/m0/s1
InChIKeyPOTOTFVDJBVDSY-INIZCTEOSA-N
MW383.38 g/mol
LogP2.56
Rot. Bonds6

About (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71451692) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71451692
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C20H18FN3O4/c1-12-5-2-3-8-15(12)16(11-19(26)27)22-20(28)17-10-18(25)24(23-17)14-7-4-6-13(21)9-14/h2-10,16,23H,11H2,1H3,(H,22,28)(H,26,27)/t16-/m0/s1
InChIKeyPOTOTFVDJBVDSY-INIZCTEOSA-N
XLogP2.56
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 71451692) is (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2cccc(F)c2)[nH]1.
What is the InChIKey of (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is POTOTFVDJBVDSY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-12-5-2-3-8-15(12)16(11-19(26)27)22-20(28)17-10-18(25)24(23-17)14-7-4-6-13(21)9-14/h2-10,16,23H,11H2,1H3,(H,22,28)(H,26,27)/t16-/m0/s1.
What are the key properties of (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 383.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71451692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).