2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol

C25H22N4O3S — CID 136718223

IUPAC2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
SMILESCS(=O)(=O)N1N=C(c2ccccc2O)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C25H22N4O3S/c1-33(31,32)29-23(16-22(26-29)20-14-8-9-15-24(20)30)21-17-28(19-12-6-3-7-13-19)27-25(21)18-10-4-2-5-11-18/h2-15,17,23,30H,16H2,1H3/t23-/m0/s1
InChIKeyDHUCKLKDOICQEP-QHCPKHFHSA-N
MW458.54 g/mol
LogP4.36
Rot. Bonds5

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

2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 136718223) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
PubChem CID136718223
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
SMILESCS(=O)(=O)N1N=C(c2ccccc2O)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C25H22N4O3S/c1-33(31,32)29-23(16-22(26-29)20-14-8-9-15-24(20)30)21-17-28(19-12-6-3-7-13-19)27-25(21)18-10-4-2-5-11-18/h2-15,17,23,30H,16H2,1H3/t23-/m0/s1
InChIKeyDHUCKLKDOICQEP-QHCPKHFHSA-N
XLogP4.36
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

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
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243
3-(4-methoxyphenyl)-4-[(3S)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 40920525
3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 16805041
1-[(3S)-5-(2-hydroxyphenyl)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 136759932
4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole
CID 99801629
4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844160
4-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-2-ylpyrazole
CID 41062849
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol (CID 136718223) is 2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol is CS(=O)(=O)N1N=C(c2ccccc2O)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is DHUCKLKDOICQEP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-33(31,32)29-23(16-22(26-29)20-14-8-9-15-24(20)30)21-17-28(19-12-6-3-7-13-19)27-25(21)18-10-4-2-5-11-18/h2-15,17,23,30H,16H2,1H3/t23-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol?
2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 458.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 136718223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).