4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid

C23H21FN4O4 — CID 71113959

IUPAC4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-n3c(C4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C23H21FN4O4/c24-18-11-16(13-1-5-15(6-2-13)22(30)31)7-8-19(18)28-20(25-26-23(28)32)17-9-10-27(12-17)21(29)14-3-4-14/h1-2,5-8,11,14,17H,3-4,9-10,12H2,(H,26,32)(H,30,31)
InChIKeyLYSQVXPTEAIVRO-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.79
Rot. Bonds5

About 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid

4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid (PubChem CID 71113959) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid
PubChem CID71113959
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-n3c(C4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C23H21FN4O4/c24-18-11-16(13-1-5-15(6-2-13)22(30)31)7-8-19(18)28-20(25-26-23(28)32)17-9-10-27(12-17)21(29)14-3-4-14/h1-2,5-8,11,14,17H,3-4,9-10,12H2,(H,26,32)(H,30,31)
InChIKeyLYSQVXPTEAIVRO-UHFFFAOYSA-N
XLogP2.79
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
The IUPAC name of 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid (CID 71113959) is 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-n3c(C4CCN(C(=O)C5CC5)C4)n[nH]c3=O)c(F)c2)cc1.
What is the InChIKey of 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
The InChIKey is LYSQVXPTEAIVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c24-18-11-16(13-1-5-15(6-2-13)22(30)31)7-8-19(18)28-20(25-26-23(28)32)17-9-10-27(12-17)21(29)14-3-4-14/h1-2,5-8,11,14,17H,3-4,9-10,12H2,(H,26,32)(H,30,31).
What are the key properties of 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid?
4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid has a molecular weight of 436.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 71113959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).