4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole

C26H24N4O2S — CID 40989243

IUPAC4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
SMILESCc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIInChI=1S/C26H24N4O2S/c1-19-13-15-20(16-14-19)24-17-25(30(27-24)33(2,31)32)23-18-29(22-11-7-4-8-12-22)28-26(23)21-9-5-3-6-10-21/h3-16,18,25H,17H2,1-2H3/t25-/m0/s1
InChIKeyOONHIDLKVQUSEN-VWLOTQADSA-N
MW456.57 g/mol
LogP4.96
Rot. Bonds5

About 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole

4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole (PubChem CID 40989243) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole.

Molecular Properties

Compound Name4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
PubChem CID40989243
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
SMILESCc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIInChI=1S/C26H24N4O2S/c1-19-13-15-20(16-14-19)24-17-25(30(27-24)33(2,31)32)23-18-29(22-11-7-4-8-12-22)28-26(23)21-9-5-3-6-10-21/h3-16,18,25H,17H2,1-2H3/t25-/m0/s1
InChIKeyOONHIDLKVQUSEN-VWLOTQADSA-N
XLogP4.96
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-4-[(3S)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 40920525
2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 136718223
2-[3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 135656488
2-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 136718224
3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 16805041
4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 98387660
4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 119038156
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid
CID 158065196
4-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-2-ylpyrazole
CID 41062849

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
The IUPAC name of 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole (CID 40989243) is 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole.
What is the SMILES notation for 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
The canonical SMILES for 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole is Cc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1.
What is the InChIKey of 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
The InChIKey is OONHIDLKVQUSEN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-19-13-15-20(16-14-19)24-17-25(30(27-24)33(2,31)32)23-18-29(22-11-7-4-8-12-22)28-26(23)21-9-5-3-6-10-21/h3-16,18,25H,17H2,1-2H3/t25-/m0/s1.
What are the key properties of 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole has a molecular weight of 456.57 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole is sourced from PubChem (CID 40989243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).