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

C15H13ClF2N2O2 — CID 19542952

IUPAC(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCCn1cc(Cl)c(/C=C/C(=O)c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C15H13ClF2N2O2/c1-2-20-9-12(16)13(19-20)7-8-14(21)10-3-5-11(6-4-10)22-15(17)18/h3-9,15H,2H2,1H3/b8-7+
InChIKeyMLTAYKRHHOGGLT-BQYQJAHWSA-N
MW326.73 g/mol
LogP4.05
Rot. Bonds6

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

(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 19542952) has the molecular formula C15H13ClF2N2O2 and a molecular weight of 326.73 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID19542952
Molecular FormulaC15H13ClF2N2O2
Molecular Weight326.73 g/mol
Exact Mass326.06
IUPAC Name(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCCn1cc(Cl)c(/C=C/C(=O)c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C15H13ClF2N2O2/c1-2-20-9-12(16)13(19-20)7-8-14(21)10-3-5-11(6-4-10)22-15(17)18/h3-9,15H,2H2,1H3/b8-7+
InChIKeyMLTAYKRHHOGGLT-BQYQJAHWSA-N
XLogP4.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 54.05
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-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19542916
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559388
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19558590
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one
CID 19542948
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
3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
CID 61266470
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
(Z)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylprop-2-enamide
CID 19451953
4-[[(Z)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412558

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 19542952) is (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is CCn1cc(Cl)c(/C=C/C(=O)c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is MLTAYKRHHOGGLT-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13ClF2N2O2/c1-2-20-9-12(16)13(19-20)7-8-14(21)10-3-5-11(6-4-10)22-15(17)18/h3-9,15H,2H2,1H3/b8-7+.
What are the key properties of (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 326.73 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).