[5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone

C46H40N4O3 — CID 11125352

IUPAC[5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone
SMILESCOc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2C(=O)C2(C)C(c3ccc(OC)cc3)=NN(c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C46H40N4O3/c1-46(43(34-26-30-39(53-3)31-27-34)48-50(37-22-14-7-15-23-37)44(46)35-18-10-5-11-19-35)45(51)40-41(32-24-28-38(52-2)29-25-32)47-49(36-20-12-6-13-21-36)42(40)33-16-8-4-9-17-33/h4-31,40,42,44H,1-3H3
InChIKeyONVGXAQOBYIXGW-UHFFFAOYSA-N
MW696.85 g/mol
LogP9.53
Rot. Bonds10

About [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone

[5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone (PubChem CID 11125352) has the molecular formula C46H40N4O3 and a molecular weight of 696.85 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone
PubChem CID11125352
Molecular FormulaC46H40N4O3
Molecular Weight696.85 g/mol
Exact Mass696.31
IUPAC Name[5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone
SMILESCOc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2C(=O)C2(C)C(c3ccc(OC)cc3)=NN(c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C46H40N4O3/c1-46(43(34-26-30-39(53-3)31-27-34)48-50(37-22-14-7-15-23-37)44(46)35-18-10-5-11-19-35)45(51)40-41(32-24-28-38(52-2)29-25-32)47-49(36-20-12-6-13-21-36)42(40)33-16-8-4-9-17-33/h4-31,40,42,44H,1-3H3
InChIKeyONVGXAQOBYIXGW-UHFFFAOYSA-N
XLogP9.53
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
CID 15197840
ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 23261584
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
CID 101030746
[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate
CID 98451615
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199275
1-[[5-(4-methoxyphenyl)-4,4-dimethyl-2-phenyl-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 72724528
dimethyl (3R,4R)-2,5-diphenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 7071906
(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one
CID 102427858
4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione
CID 70896417
2-(4-methoxyphenyl)-1-phenylpyrrolidine-3-carboxylic acid
CID 53435681
5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 101435165
ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate
CID 102040068

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone?
The IUPAC name of [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone (CID 11125352) is [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone is COc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2C(=O)C2(C)C(c3ccc(OC)cc3)=NN(c3ccccc3)C2c2ccccc2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone?
The InChIKey is ONVGXAQOBYIXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4O3/c1-46(43(34-26-30-39(53-3)31-27-34)48-50(37-22-14-7-15-23-37)44(46)35-18-10-5-11-19-35)45(51)40-41(32-24-28-38(52-2)29-25-32)47-49(36-20-12-6-13-21-36)42(40)33-16-8-4-9-17-33/h4-31,40,42,44H,1-3H3.
What are the key properties of [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone?
[5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone has a molecular weight of 696.85 g/mol, XLogP of 9.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone is sourced from PubChem (CID 11125352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).