4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole

C22H15Cl2N3S2 — CID 35412863

IUPAC4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESClc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H15Cl2N3S2/c23-16-7-3-14(4-8-16)19-13-29-22(25-19)27-20(15-5-9-17(24)10-6-15)12-18(26-27)21-2-1-11-28-21/h1-11,13,20H,12H2/t20-/m0/s1
InChIKeyVBKGHNKMVWNWTR-FQEVSTJZSA-N
MW456.42 g/mol
LogP7.53
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole

4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 35412863) has the molecular formula C22H15Cl2N3S2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
PubChem CID35412863
Molecular FormulaC22H15Cl2N3S2
Molecular Weight456.42 g/mol
Exact Mass455.01
IUPAC Name4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESClc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H15Cl2N3S2/c23-16-7-3-14(4-8-16)19-13-29-22(25-19)27-20(15-5-9-17(24)10-6-15)12-18(26-27)21-2-1-11-28-21/h1-11,13,20H,12H2/t20-/m0/s1
InChIKeyVBKGHNKMVWNWTR-FQEVSTJZSA-N
XLogP7.53
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 40786752
4-(4-methoxyphenyl)-2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 35413044
2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 7124956
4-(4-nitrophenyl)-2-[(3R)-3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 94036572
2,3-bis(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 45356708
2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-naphthalen-2-yl-1,3-thiazole
CID 2858379
4-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 46936081
4-(4-chlorophenyl)-2-[5-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole;hydrobromide
CID 90484545
4-[4-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide
CID 90484557
4-(4-bromophenyl)-2-[5-(5-chlorothiophen-2-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 118732473
2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-[4-(2-methylpropyl)phenyl]-1,3-thiazole
CID 40592916
4-(2,5-dimethylphenyl)-2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 25287487

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 35412863) is 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The InChIKey is VBKGHNKMVWNWTR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H15Cl2N3S2/c23-16-7-3-14(4-8-16)19-13-29-22(25-19)27-20(15-5-9-17(24)10-6-15)12-18(26-27)21-2-1-11-28-21/h1-11,13,20H,12H2/t20-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 456.42 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 35412863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).