4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole

C32H28N4O3S — CID 98387660

IUPAC4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H28N4O3S/c1-23-13-15-24(16-14-23)30-21-31(36(33-30)40(37,38)28-11-7-4-8-12-28)29-22-35(26-9-5-3-6-10-26)34-32(29)25-17-19-27(39-2)20-18-25/h3-20,22,31H,21H2,1-2H3/t31-/m0/s1
InChIKeyLHCWIOSURFVLKB-HKBQPEDESA-N
MW548.67 g/mol
LogP6.40
Rot. Bonds7

About 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole

4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole (PubChem CID 98387660) has the molecular formula C32H28N4O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
PubChem CID98387660
Molecular FormulaC32H28N4O3S
Molecular Weight548.67 g/mol
Exact Mass548.19
IUPAC Name4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H28N4O3S/c1-23-13-15-24(16-14-23)30-21-31(36(33-30)40(37,38)28-11-7-4-8-12-28)29-22-35(26-9-5-3-6-10-26)34-32(29)25-17-19-27(39-2)20-18-25/h3-20,22,31H,21H2,1-2H3/t31-/m0/s1
InChIKeyLHCWIOSURFVLKB-HKBQPEDESA-N
XLogP6.40
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 119038156
3-(4-methoxyphenyl)-4-[(3S)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 40920525
4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844160
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243
3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 16805041
3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 146510942
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 71600723
(3R)-2-(benzenesulfonyl)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120948
(3R)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 41056967

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole?
The IUPAC name of 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole (CID 98387660) is 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole.
What is the SMILES notation for 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole?
The canonical SMILES for 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole is COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole?
The InChIKey is LHCWIOSURFVLKB-HKBQPEDESA-N. The full InChI is InChI=1S/C32H28N4O3S/c1-23-13-15-24(16-14-23)30-21-31(36(33-30)40(37,38)28-11-7-4-8-12-28)29-22-35(26-9-5-3-6-10-26)34-32(29)25-17-19-27(39-2)20-18-25/h3-20,22,31H,21H2,1-2H3/t31-/m0/s1.
What are the key properties of 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole?
4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole has a molecular weight of 548.67 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole is sourced from PubChem (CID 98387660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).