(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

C25H19FN2O2 — CID 6183818

IUPAC(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FN2O2/c1-30-23-14-9-18(10-15-23)24(29)16-11-20-17-28(22-5-3-2-4-6-22)27-25(20)19-7-12-21(26)13-8-19/h2-17H,1H3/b16-11+
InChIKeyRFMYEQNRMZWMEZ-LFIBNONCSA-N
MW398.44 g/mol
LogP5.58
Rot. Bonds6

About (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 6183818) has the molecular formula C25H19FN2O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID6183818
Molecular FormulaC25H19FN2O2
Molecular Weight398.44 g/mol
Exact Mass398.14
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FN2O2/c1-30-23-14-9-18(10-15-23)24(29)16-11-20-17-28(22-5-3-2-4-6-22)27-25(20)19-7-12-21(26)13-8-19/h2-17H,1H3/b16-11+
InChIKeyRFMYEQNRMZWMEZ-LFIBNONCSA-N
XLogP5.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.58
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

7-methoxy-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
CID 67617845
3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 792340
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
2,5-Dihydro-2-(4-methoxyphenyl)-7-phenyl-4H-pyrazolo(3,4-d)pyridazin-4-one
CID 6409092
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
3-(2-fluorophenoxy)-2-methyl-7-[(1-phenyl-1H-pyrazol-4-yl)methoxy]-4H-chromen-4-one
CID 980571
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
[5-(3-Methoxy-5-methylphenyl)-4-(2-(4-acetylphenyl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
CID 45482655
[4-(2-(3-Acetylphenyl)pyridin-5-yl)-3-(3-methoxy-5-methylphenyl)-pyrazol-1-yl]acetonitrile
CID 45483024
3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1H-quinolin-4-one
CID 67607762

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 6183818) is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RFMYEQNRMZWMEZ-LFIBNONCSA-N. The full InChI is InChI=1S/C25H19FN2O2/c1-30-23-14-9-18(10-15-23)24(29)16-11-20-17-28(22-5-3-2-4-6-22)27-25(20)19-7-12-21(26)13-8-19/h2-17H,1H3/b16-11+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 398.44 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6183818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).