5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole

C27H25N3O3S2 — CID 127048940

IUPAC5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole
SMILESCOc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-18-26(34-27(28-18)20-7-5-4-6-8-20)24-17-25(19-9-13-22(33-2)14-10-19)30(29-24)21-11-15-23(16-12-21)35(3,31)32/h4-16,25H,17H2,1-3H3/t25-/m0/s1
InChIKeyIKOCQRADEXXKQB-VWLOTQADSA-N
MW503.65 g/mol
LogP5.89
Rot. Bonds6

About 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole

5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole (PubChem CID 127048940) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole
PubChem CID127048940
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC Name5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole
SMILESCOc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-18-26(34-27(28-18)20-7-5-4-6-8-20)24-17-25(19-9-13-22(33-2)14-10-19)30(29-24)21-11-15-23(16-12-21)35(3,31)32/h4-16,25H,17H2,1-3H3/t25-/m0/s1
InChIKeyIKOCQRADEXXKQB-VWLOTQADSA-N
XLogP5.89
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 162660957
4-[3-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127035964
5-(4-bromophenyl)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole
CID 126842562
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472
5-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 118855465
4-[5-(3-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 42628036
4-[4-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridine
CID 98593755
[4-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-5-yl]-phenyldiazene
CID 46236695
4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164620461
4-[3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164612211
4-[5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
CID 176837167
4-[2,3-bis(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 70518687

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole?
The IUPAC name of 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole (CID 127048940) is 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole.
What is the SMILES notation for 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole?
The canonical SMILES for 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole is COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole?
The InChIKey is IKOCQRADEXXKQB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-18-26(34-27(28-18)20-7-5-4-6-8-20)24-17-25(19-9-13-22(33-2)14-10-19)30(29-24)21-11-15-23(16-12-21)35(3,31)32/h4-16,25H,17H2,1-3H3/t25-/m0/s1.
What are the key properties of 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole?
5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole has a molecular weight of 503.65 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-5-yl]-4-methyl-2-phenyl-1,3-thiazole is sourced from PubChem (CID 127048940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).