1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one

C21H19FN2O2 — CID 76871047

IUPAC1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C=CC(=O)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H19FN2O2/c1-14-4-11-21(26-3)16(12-14)5-10-20(25)19-13-23-24(15(19)2)18-8-6-17(22)7-9-18/h4-13H,1-3H3
InChIKeySELJHKTVAUZHGH-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.53
Rot. Bonds5

About 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one

1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 76871047) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
PubChem CID76871047
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C=CC(=O)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H19FN2O2/c1-14-4-11-21(26-3)16(12-14)5-10-20(25)19-13-23-24(15(19)2)18-8-6-17(22)7-9-18/h4-13H,1-3H3
InChIKeySELJHKTVAUZHGH-UHFFFAOYSA-N
XLogP4.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871089
(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60592039
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247802
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591906
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 60591909
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48836972
3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871107
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 48837001
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 60591843
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one (CID 76871047) is 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one is COc1ccc(C)cc1C=CC(=O)c1cnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is SELJHKTVAUZHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-14-4-11-21(26-3)16(12-14)5-10-20(25)19-13-23-24(15(19)2)18-8-6-17(22)7-9-18/h4-13H,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 350.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 76871047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).