methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate

C35H30N4O4 — CID 146510942

IUPACmethyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2N=C(c3ccc(OC)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C35H30N4O4/c1-23-12-14-25(15-13-23)33-30(22-38(37-33)28-10-5-4-6-11-28)32-21-31(24-16-18-29(42-2)19-17-24)36-39(32)34(40)26-8-7-9-27(20-26)35(41)43-3/h4-20,22,32H,21H2,1-3H3
InChIKeyILNPTIJHEVEEOF-UHFFFAOYSA-N
MW570.65 g/mol
LogP6.63
Rot. Bonds7

About methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate

methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate (PubChem CID 146510942) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
PubChem CID146510942
Molecular FormulaC35H30N4O4
Molecular Weight570.65 g/mol
Exact Mass570.23
IUPAC Namemethyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2N=C(c3ccc(OC)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C35H30N4O4/c1-23-12-14-25(15-13-23)33-30(22-38(37-33)28-10-5-4-6-11-28)32-21-31(24-16-18-29(42-2)19-17-24)36-39(32)34(40)26-8-7-9-27(20-26)35(41)43-3/h4-20,22,32H,21H2,1-3H3
InChIKeyILNPTIJHEVEEOF-UHFFFAOYSA-N
XLogP6.63
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401
3-[5-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 146510925
methyl 3-[5-(4-methoxyphenyl)-3-[1-phenyl-3-[4-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]pyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 156688417
[3-(1,3-diphenylpyrazol-4-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 155811304
1-[(3S)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804336
1-[(3R)-5-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 40804337
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 71600723
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone
CID 157493770
3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid
CID 158065196
4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 98387660

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate?
The IUPAC name of methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate (CID 146510942) is methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate?
The canonical SMILES for methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2N=C(c3ccc(OC)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate?
The InChIKey is ILNPTIJHEVEEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4/c1-23-12-14-25(15-13-23)33-30(22-38(37-33)28-10-5-4-6-11-28)32-21-31(24-16-18-29(42-2)19-17-24)36-39(32)34(40)26-8-7-9-27(20-26)35(41)43-3/h4-20,22,32H,21H2,1-3H3.
What are the key properties of methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate?
methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate has a molecular weight of 570.65 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate is sourced from PubChem (CID 146510942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).