4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide

C25H24N4O3S — CID 16601465

IUPAC4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2nc3c(s2)CCCC3)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-31-20-13-12-16(14-21(20)32-2)18-15-29(17-8-4-3-5-9-17)28-23(18)24(30)27-25-26-19-10-6-7-11-22(19)33-25/h3-5,8-9,12-15H,6-7,10-11H2,1-2H3,(H,26,27,30)
InChIKeyZOHLAONUPMNNLH-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.14
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide

4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 16601465) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
PubChem CID16601465
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2nc3c(s2)CCCC3)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-31-20-13-12-16(14-21(20)32-2)18-15-29(17-8-4-3-5-9-17)28-23(18)24(30)27-25-26-19-10-6-7-11-22(19)33-25/h3-5,8-9,12-15H,6-7,10-11H2,1-2H3,(H,26,27,30)
InChIKeyZOHLAONUPMNNLH-UHFFFAOYSA-N
XLogP5.14
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-phenylpyrazole-3-carboxamide
CID 24597432
4-hydroxy-1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrazole-3-carboxamide
CID 112808240
4-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 16594232
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012
N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 25398478
N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 38257122
4-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(methylcarbamoyl)phenyl]-1-phenylpyrazole-3-carboxamide
CID 55968914
4-(3,4-dimethoxyphenyl)-1-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 16598960
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
4-(3,4-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-phenylpyrazole-3-carboxamide
CID 55499348
4-(3,4-dimethoxyphenyl)-1-phenyl-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-3-carboxamide
CID 24622479
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5187669

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide (CID 16601465) is 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2nc3c(s2)CCCC3)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is ZOHLAONUPMNNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-31-20-13-12-16(14-21(20)32-2)18-15-29(17-8-4-3-5-9-17)28-23(18)24(30)27-25-26-19-10-6-7-11-22(19)33-25/h3-5,8-9,12-15H,6-7,10-11H2,1-2H3,(H,26,27,30).
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide?
4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 16601465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).