4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C17H9Cl2F3N2O2 — CID 44563306

IUPAC4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=C(c1ccc(Cl)cc1)c1c(C(F)(F)F)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H9Cl2F3N2O2/c18-10-3-1-9(2-4-10)14(25)13-15(17(20,21)22)23-24(16(13)26)12-7-5-11(19)6-8-12/h1-8,23H
InChIKeyLBPOHGHCOAGGPO-UHFFFAOYSA-N
MW401.17 g/mol
LogP4.72
Rot. Bonds3

About 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 44563306) has the molecular formula C17H9Cl2F3N2O2 and a molecular weight of 401.17 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID44563306
Molecular FormulaC17H9Cl2F3N2O2
Molecular Weight401.17 g/mol
Exact Mass400.00
IUPAC Name4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=C(c1ccc(Cl)cc1)c1c(C(F)(F)F)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H9Cl2F3N2O2/c18-10-3-1-9(2-4-10)14(25)13-15(17(20,21)22)23-24(16(13)26)12-7-5-11(19)6-8-12/h1-8,23H
InChIKeyLBPOHGHCOAGGPO-UHFFFAOYSA-N
XLogP4.72
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 44563306) is 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is O=C(c1ccc(Cl)cc1)c1c(C(F)(F)F)[nH]n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is LBPOHGHCOAGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O2/c18-10-3-1-9(2-4-10)14(25)13-15(17(20,21)22)23-24(16(13)26)12-7-5-11(19)6-8-12/h1-8,23H.
What are the key properties of 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 401.17 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 44563306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).