methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate

C19H18N2O4 — CID 134100204

IUPACmethyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc(OC)cc2)=NN1C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-24-15-10-8-13(9-11-15)16-12-17(19(23)25-2)21(20-16)18(22)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3
InChIKeyAKRXLQBQXDCDMB-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate

methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate (PubChem CID 134100204) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate
PubChem CID134100204
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc(OC)cc2)=NN1C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-24-15-10-8-13(9-11-15)16-12-17(19(23)25-2)21(20-16)18(22)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3
InChIKeyAKRXLQBQXDCDMB-UHFFFAOYSA-N
XLogP2.49
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
[(3S)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]-phenylmethanone
CID 134945763
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 4306374
[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 40909960
[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 7590767
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 4550586
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 101435165
methyl (3R)-2,5-diphenyl-3,4-dihydropyrazole-3-carboxylate
CID 40525014
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate (CID 134100204) is methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate is COC(=O)C1CC(c2ccc(OC)cc2)=NN1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is AKRXLQBQXDCDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-24-15-10-8-13(9-11-15)16-12-17(19(23)25-2)21(20-16)18(22)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3.
What are the key properties of methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate?
methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-5-(4-methoxyphenyl)-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 134100204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).