(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

C14H12F2N2O2 — CID 19565418

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccccc2OC(F)F)n1
InChIInChI=1S/C14H12F2N2O2/c1-18-9-8-11(17-18)12(19)7-6-10-4-2-3-5-13(10)20-14(15)16/h2-9,14H,1H3/b7-6+
InChIKeyVZSSWCQZRGNQJB-VOTSOKGWSA-N
MW278.26 g/mol
LogP2.92
Rot. Bonds5

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

(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565418) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565418
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccccc2OC(F)F)n1
InChIInChI=1S/C14H12F2N2O2/c1-18-9-8-11(17-18)12(19)7-6-10-4-2-3-5-13(10)20-14(15)16/h2-9,14H,1H3/b7-6+
InChIKeyVZSSWCQZRGNQJB-VOTSOKGWSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.92
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-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556546
[2-(difluoromethoxy)phenyl]-(1-methylpyrazol-3-yl)methanone
CID 103133837
(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19565354
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
(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)-1-(1-methylpyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19565441
N-[3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]phenyl]acetamide
CID 7947701
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
3-[2-(difluoromethoxy)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4800632
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565418) is (E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is Cn1ccc(C(=O)/C=C/c2ccccc2OC(F)F)n1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is VZSSWCQZRGNQJB-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-18-9-8-11(17-18)12(19)7-6-10-4-2-3-5-13(10)20-14(15)16/h2-9,14H,1H3/b7-6+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 278.26 g/mol, XLogP of 2.92, 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-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).