[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone

C25H23FN2O3 — CID 3418102

IUPAC[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
SMILESCOc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)c2ccccc2F)c1OC
InChIInChI=1S/C25H23FN2O3/c1-16-11-13-17(14-12-16)21-15-22(19-8-6-10-23(30-2)24(19)31-3)28(27-21)25(29)18-7-4-5-9-20(18)26/h4-14,22H,15H2,1-3H3
InChIKeyRFXNDHOQELACNA-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.14
Rot. Bonds5

About [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone

[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone (PubChem CID 3418102) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
PubChem CID3418102
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
SMILESCOc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)c2ccccc2F)c1OC
InChIInChI=1S/C25H23FN2O3/c1-16-11-13-17(14-12-16)21-15-22(19-8-6-10-23(30-2)24(19)31-3)28(27-21)25(29)18-7-4-5-9-20(18)26/h4-14,22H,15H2,1-3H3
InChIKeyRFXNDHOQELACNA-UHFFFAOYSA-N
XLogP5.14
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone (CID 3418102) is [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone is COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)c2ccccc2F)c1OC.
What is the InChIKey of [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?
The InChIKey is RFXNDHOQELACNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-16-11-13-17(14-12-16)21-15-22(19-8-6-10-23(30-2)24(19)31-3)28(27-21)25(29)18-7-4-5-9-20(18)26/h4-14,22H,15H2,1-3H3.
What are the key properties of [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?
[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone has a molecular weight of 418.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 3418102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).