(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one

C19H13F3N2O — CID 60592039

IUPAC(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2cc(F)ccc2F)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H13F3N2O/c1-12-17(11-23-24(12)16-6-3-14(20)4-7-16)19(25)9-2-13-10-15(21)5-8-18(13)22/h2-11H,1H3/b9-2+
InChIKeyCPDYVJVGPJBUFM-XNWCZRBMSA-N
MW342.32 g/mol
LogP4.49
Rot. Bonds4

About (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one

(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 60592039) has the molecular formula C19H13F3N2O and a molecular weight of 342.32 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
PubChem CID60592039
Molecular FormulaC19H13F3N2O
Molecular Weight342.32 g/mol
Exact Mass342.10
IUPAC Name(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2cc(F)ccc2F)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H13F3N2O/c1-12-17(11-23-24(12)16-6-3-14(20)4-7-16)19(25)9-2-13-10-15(21)5-8-18(13)22/h2-11H,1H3/b9-2+
InChIKeyCPDYVJVGPJBUFM-XNWCZRBMSA-N
XLogP4.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871047
3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871089
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 60591909
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48836972
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 48837001
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 60591843
3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871107
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591906
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247802
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 46583862
(E)-3-(2,5-difluorophenyl)-1-(4-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 162436453
N-(5-carbamoyl-2-fluorophenyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 136577209

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one (CID 60592039) is (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one is Cc1c(C(=O)/C=C/c2cc(F)ccc2F)cnn1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is CPDYVJVGPJBUFM-XNWCZRBMSA-N. The full InChI is InChI=1S/C19H13F3N2O/c1-12-17(11-23-24(12)16-6-3-14(20)4-7-16)19(25)9-2-13-10-15(21)5-8-18(13)22/h2-11H,1H3/b9-2+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one?
(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 342.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 60592039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).