(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone

C26H21Cl2N3O3S2 — CID 139221736

IUPAC(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1C(c2ccc(Cl)cc2)=NN(c2ccccc2)C1S(=O)(=O)CC1=NCCS1
InChIInChI=1S/C26H21Cl2N3O3S2/c27-19-10-6-17(7-11-19)24-23(25(32)18-8-12-20(28)13-9-18)26(31(30-24)21-4-2-1-3-5-21)36(33,34)16-22-29-14-15-35-22/h1-13,23,26H,14-16H2
InChIKeyWKNNDATVIDATOI-UHFFFAOYSA-N
MW558.51 g/mol
LogP5.60
Rot. Bonds7

About (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone

(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone (PubChem CID 139221736) has the molecular formula C26H21Cl2N3O3S2 and a molecular weight of 558.51 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone
PubChem CID139221736
Molecular FormulaC26H21Cl2N3O3S2
Molecular Weight558.51 g/mol
Exact Mass557.04
IUPAC Name(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)C1C(c2ccc(Cl)cc2)=NN(c2ccccc2)C1S(=O)(=O)CC1=NCCS1
InChIInChI=1S/C26H21Cl2N3O3S2/c27-19-10-6-17(7-11-19)24-23(25(32)18-8-12-20(28)13-9-18)26(31(30-24)21-4-2-1-3-5-21)36(33,34)16-22-29-14-15-35-22/h1-13,23,26H,14-16H2
InChIKeyWKNNDATVIDATOI-UHFFFAOYSA-N
XLogP5.60
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone (CID 139221736) is (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone is O=C(c1ccc(Cl)cc1)C1C(c2ccc(Cl)cc2)=NN(c2ccccc2)C1S(=O)(=O)CC1=NCCS1.
What is the InChIKey of (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone?
The InChIKey is WKNNDATVIDATOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3S2/c27-19-10-6-17(7-11-19)24-23(25(32)18-8-12-20(28)13-9-18)26(31(30-24)21-4-2-1-3-5-21)36(33,34)16-22-29-14-15-35-22/h1-13,23,26H,14-16H2.
What are the key properties of (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone?
(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone has a molecular weight of 558.51 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone is sourced from PubChem (CID 139221736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).