[3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone

C23H13F3N2O2 — CID 177432073

IUPAC[3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1n[nH]c(C(=O)c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H13F3N2O2/c24-16-7-1-13(2-8-16)19-20(22(29)14-3-9-17(25)10-4-14)27-28-21(19)23(30)15-5-11-18(26)12-6-15/h1-12H,(H,27,28)
InChIKeyLAGDOCOCQDRQBP-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.96
Rot. Bonds5

About [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone

[3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone (PubChem CID 177432073) has the molecular formula C23H13F3N2O2 and a molecular weight of 406.36 g/mol. Its IUPAC name is [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone
PubChem CID177432073
Molecular FormulaC23H13F3N2O2
Molecular Weight406.36 g/mol
Exact Mass406.09
IUPAC Name[3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1n[nH]c(C(=O)c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H13F3N2O2/c24-16-7-1-13(2-8-16)19-20(22(29)14-3-9-17(25)10-4-14)27-28-21(19)23(30)15-5-11-18(26)12-6-15/h1-12H,(H,27,28)
InChIKeyLAGDOCOCQDRQBP-UHFFFAOYSA-N
XLogP4.96
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone (CID 177432073) is [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1n[nH]c(C(=O)c2ccc(F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is LAGDOCOCQDRQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N2O2/c24-16-7-1-13(2-8-16)19-20(22(29)14-3-9-17(25)10-4-14)27-28-21(19)23(30)15-5-11-18(26)12-6-15/h1-12H,(H,27,28).
What are the key properties of [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone?
[3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 406.36 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 177432073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).