(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one

C15H15FN2O — CID 19554726

IUPAC(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(F)cc2)c(C)n1
InChIInChI=1S/C15H15FN2O/c1-3-18-10-14(11(2)17-18)15(19)9-6-12-4-7-13(16)8-5-12/h4-10H,3H2,1-2H3/b9-6+
InChIKeyPEHKXTCESRHWGB-RMKNXTFCSA-N
MW258.30 g/mol
LogP3.25
Rot. Bonds4

About (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 19554726) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID19554726
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(F)cc2)c(C)n1
InChIInChI=1S/C15H15FN2O/c1-3-18-10-14(11(2)17-18)15(19)9-6-12-4-7-13(16)8-5-12/h4-10H,3H2,1-2H3/b9-6+
InChIKeyPEHKXTCESRHWGB-RMKNXTFCSA-N
XLogP3.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.25
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

(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19554681
1-ethyl-N-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 4157405
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554668
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554807
2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19554872
sodium (E)-4-(1-ethyl-3-methylpyrazol-4-yl)-1,1-difluoro-4-oxobut-2-en-2-olate
CID 19616355
(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19462835
(E)-3-(4-fluorophenyl)-1-[4-(methoxymethoxy)-2-methylphenyl]prop-2-en-1-one
CID 167088450
(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19290573
(E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551229

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 19554726) is (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(F)cc2)c(C)n1.
What is the InChIKey of (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is PEHKXTCESRHWGB-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H15FN2O/c1-3-18-10-14(11(2)17-18)15(19)9-6-12-4-7-13(16)8-5-12/h4-10H,3H2,1-2H3/b9-6+.
What are the key properties of (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 258.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19554726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).