4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid

C27H24FN3O3 — CID 56602852

IUPAC4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid
SMILESCc1cccc(CNC(=O)CCc2cc(-c3cccc(F)c3)n(-c3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C27H24FN3O3/c1-18-4-2-5-19(14-18)17-29-26(32)13-10-23-16-25(21-6-3-7-22(28)15-21)31(30-23)24-11-8-20(9-12-24)27(33)34/h2-9,11-12,14-16H,10,13,17H2,1H3,(H,29,32)(H,33,34)
InChIKeyFKQHLRCYGVSUBJ-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.93
Rot. Bonds8

About 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid

4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid (PubChem CID 56602852) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid
PubChem CID56602852
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid
SMILESCc1cccc(CNC(=O)CCc2cc(-c3cccc(F)c3)n(-c3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C27H24FN3O3/c1-18-4-2-5-19(14-18)17-29-26(32)13-10-23-16-25(21-6-3-7-22(28)15-21)31(30-23)24-11-8-20(9-12-24)27(33)34/h2-9,11-12,14-16H,10,13,17H2,1H3,(H,29,32)(H,33,34)
InChIKeyFKQHLRCYGVSUBJ-UHFFFAOYSA-N
XLogP4.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid (CID 56602852) is 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid is Cc1cccc(CNC(=O)CCc2cc(-c3cccc(F)c3)n(-c3ccc(C(=O)O)cc3)n2)c1.
What is the InChIKey of 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid?
The InChIKey is FKQHLRCYGVSUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-18-4-2-5-19(14-18)17-29-26(32)13-10-23-16-25(21-6-3-7-22(28)15-21)31(30-23)24-11-8-20(9-12-24)27(33)34/h2-9,11-12,14-16H,10,13,17H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid?
4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid has a molecular weight of 457.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 56602852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).