2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C23H18Cl3N3S — CID 66843959

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1c(-c2nc3c(s2)CCCC3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl3N3S/c1-13-21(23-27-18-4-2-3-5-20(18)30-23)28-29(19-11-10-16(25)12-17(19)26)22(13)14-6-8-15(24)9-7-14/h6-12H,2-5H2,1H3
InChIKeyGPRJVMQKVRMISW-UHFFFAOYSA-N
MW474.84 g/mol
LogP7.81
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 66843959) has the molecular formula C23H18Cl3N3S and a molecular weight of 474.84 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID66843959
Molecular FormulaC23H18Cl3N3S
Molecular Weight474.84 g/mol
Exact Mass473.03
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1c(-c2nc3c(s2)CCCC3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl3N3S/c1-13-21(23-27-18-4-2-3-5-20(18)30-23)28-29(19-11-10-16(25)12-17(19)26)22(13)14-6-8-15(24)9-7-14/h6-12H,2-5H2,1H3
InChIKeyGPRJVMQKVRMISW-UHFFFAOYSA-N
XLogP7.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.84
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclohexyl-1,3-thiazole
CID 66844147
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-methylcyclopropyl)-1,3,4-thiadiazole
CID 66844158
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
CID 66844283
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(2-phenylpropan-2-yl)-1,3,4-thiadiazole
CID 66844617
1-(2,4-dichlorophenyl)-3,5-bis(3,4-dichlorophenyl)-4-methylpyrazole
CID 17025529
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(1-phenylethyl)-1,3,4-thiadiazole
CID 24810537
5-(4-chlorophenyl)-3-(1-cyclobutylimidazol-4-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
CID 45484803
3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclobutyl-1H-1,2,4-triazole
CID 24810481
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-(1-propan-2-ylimidazol-4-yl)pyrazole
CID 45484808
5-(4-bromophenyl)-3-(cyclohexylidenemethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
CID 142218704
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
3-tert-butyl-5-[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazol-3-yl]-1,2-oxazole
CID 59703699

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 66843959) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is Cc1c(-c2nc3c(s2)CCCC3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is GPRJVMQKVRMISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3S/c1-13-21(23-27-18-4-2-3-5-20(18)30-23)28-29(19-11-10-16(25)12-17(19)26)22(13)14-6-8-15(24)9-7-14/h6-12H,2-5H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 474.84 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 66843959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).