(E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

C15H14F2N2O2 — CID 19556546

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)cc1C(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C15H14F2N2O2/c1-10-12(9-19(2)18-10)13(20)8-7-11-5-3-4-6-14(11)21-15(16)17/h3-9,15H,1-2H3/b8-7+
InChIKeyKXDRRZODBIAJBM-BQYQJAHWSA-N
MW292.29 g/mol
LogP3.23
Rot. Bonds5

About (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19556546) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19556546
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)cc1C(=O)/C=C/c1ccccc1OC(F)F
InChIInChI=1S/C15H14F2N2O2/c1-10-12(9-19(2)18-10)13(20)8-7-11-5-3-4-6-14(11)21-15(16)17/h3-9,15H,1-2H3/b8-7+
InChIKeyKXDRRZODBIAJBM-BQYQJAHWSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565418
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19554931
3-(2,5-dimethoxyphenyl)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4866968
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
2-(difluoromethoxy)-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 19346092
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556544
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 6039064
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
(Z)-3-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide
CID 94636445

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 19556546) is (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)cc1C(=O)/C=C/c1ccccc1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is KXDRRZODBIAJBM-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-10-12(9-19(2)18-10)13(20)8-7-11-5-3-4-6-14(11)21-15(16)17/h3-9,15H,1-2H3/b8-7+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 292.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19556546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).