2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole

C31H31ClN4O4S2 — CID 4069475

IUPAC2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1OC
InChIInChI=1S/C31H31ClN4O4S2/c1-39-29-15-10-23(18-30(29)40-2)28-19-26(21-6-11-24(32)12-7-21)34-36(28)31-33-27(20-41-31)22-8-13-25(14-9-22)42(37,38)35-16-4-3-5-17-35/h6-15,18,20,28H,3-5,16-17,19H2,1-2H3
InChIKeyKPHQEJOJAWRRHJ-UHFFFAOYSA-N
MW623.20 g/mol
LogP7.01
Rot. Bonds8

About 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole

2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (PubChem CID 4069475) has the molecular formula C31H31ClN4O4S2 and a molecular weight of 623.20 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
PubChem CID4069475
Molecular FormulaC31H31ClN4O4S2
Molecular Weight623.20 g/mol
Exact Mass622.15
IUPAC Name2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1OC
InChIInChI=1S/C31H31ClN4O4S2/c1-39-29-15-10-23(18-30(29)40-2)28-19-26(21-6-11-24(32)12-7-21)34-36(28)31-33-27(20-41-31)22-8-13-25(14-9-22)42(37,38)35-16-4-3-5-17-35/h6-15,18,20,28H,3-5,16-17,19H2,1-2H3
InChIKeyKPHQEJOJAWRRHJ-UHFFFAOYSA-N
XLogP7.01
TPSA84.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.20
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 3112083
2-[3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole
CID 5055987
4-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 4129722
4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine
CID 59754526
2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 41062889
4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide
CID 90484386
4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 46936081
2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 40732323
4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 41087916
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
2-[(3R)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 41089511
2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 40732325

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (CID 4069475) is 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1OC.
What is the InChIKey of 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
The InChIKey is KPHQEJOJAWRRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4S2/c1-39-29-15-10-23(18-30(29)40-2)28-19-26(21-6-11-24(32)12-7-21)34-36(28)31-33-27(20-41-31)22-8-13-25(14-9-22)42(37,38)35-16-4-3-5-17-35/h6-15,18,20,28H,3-5,16-17,19H2,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole has a molecular weight of 623.20 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 4069475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).