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

C15H14F2N2O2 — CID 19542916

IUPAC(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1/C=C/C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H14F2N2O2/c1-2-19-12(9-10-18-19)5-8-14(20)11-3-6-13(7-4-11)21-15(16)17/h3-10,15H,2H2,1H3/b8-5+
InChIKeyLMVLTEAWAXWHPZ-VMPITWQZSA-N
MW292.29 g/mol
LogP3.40
Rot. Bonds6

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

(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19542916) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19542916
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1/C=C/C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H14F2N2O2/c1-2-19-12(9-10-18-19)5-8-14(20)11-3-6-13(7-4-11)21-15(16)17/h3-10,15H,2H2,1H3/b8-5+
InChIKeyLMVLTEAWAXWHPZ-VMPITWQZSA-N
XLogP3.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.40
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)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553223
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542952
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
4-(difluoromethoxy)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454317
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-5-ylprop-2-en-1-one
CID 71913083
(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one
CID 19542948
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 19542807
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(Z)-3-[4-(difluoromethoxy)phenyl]-N-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19394362
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19542916) is (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1nccc1/C=C/C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is LMVLTEAWAXWHPZ-VMPITWQZSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-2-19-12(9-10-18-19)5-8-14(20)11-3-6-13(7-4-11)21-15(16)17/h3-10,15H,2H2,1H3/b8-5+.
What are the key properties of (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 292.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19542916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).