methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate

C25H20F2N2O3 — CID 134102141

IUPACmethyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccc(C)cc2)C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O3/c1-15-3-5-16(6-4-15)23-21(24(30)17-7-9-18(26)10-8-17)22(25(31)32-2)28-29(23)20-13-11-19(27)12-14-20/h3-14,21,23H,1-2H3
InChIKeyRAPMHUHQIPKBNQ-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.86
Rot. Bonds5

About methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate

methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 134102141) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID134102141
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Namemethyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccc(C)cc2)C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O3/c1-15-3-5-16(6-4-15)23-21(24(30)17-7-9-18(26)10-8-17)22(25(31)32-2)28-29(23)20-13-11-19(27)12-14-20/h3-14,21,23H,1-2H3
InChIKeyRAPMHUHQIPKBNQ-UHFFFAOYSA-N
XLogP4.86
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 134114415
methyl (3aR,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6556036
methyl (3aS,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1385929
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
2-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazole-4-carboxylic acid
CID 82072232
methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 1214823
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3432287
methyl 4-[(4R)-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 136833577
1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 123469121
methyl 4-[2-(2,6-dichloro-4-methylphenyl)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]benzoate
CID 101385088
CID 170307924
CID 170307924

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate (CID 134102141) is methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate is COC(=O)C1=NN(c2ccc(F)cc2)C(c2ccc(C)cc2)C1C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is RAPMHUHQIPKBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-15-3-5-16(6-4-15)23-21(24(30)17-7-9-18(26)10-8-17)22(25(31)32-2)28-29(23)20-13-11-19(27)12-14-20/h3-14,21,23H,1-2H3.
What are the key properties of methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 134102141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).