3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide

C24H17ClN4OS — CID 155538686

IUPAC3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C24H17ClN4OS/c1-15-7-12-20-21(13-15)31-24(26-20)27-23(30)19-14-29(18-5-3-2-4-6-18)28-22(19)16-8-10-17(25)11-9-16/h2-14H,1H3,(H,26,27,30)
InChIKeyHAXZZJQOXVLTTC-UHFFFAOYSA-N
MW444.95 g/mol
LogP6.36
Rot. Bonds4

About 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide

3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 155538686) has the molecular formula C24H17ClN4OS and a molecular weight of 444.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID155538686
Molecular FormulaC24H17ClN4OS
Molecular Weight444.95 g/mol
Exact Mass444.08
IUPAC Name3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C24H17ClN4OS/c1-15-7-12-20-21(13-15)31-24(26-20)27-23(30)19-14-29(18-5-3-2-4-6-18)28-22(19)16-8-10-17(25)11-9-16/h2-14H,1H3,(H,26,27,30)
InChIKeyHAXZZJQOXVLTTC-UHFFFAOYSA-N
XLogP6.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide (CID 155538686) is 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide is Cc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is HAXZZJQOXVLTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4OS/c1-15-7-12-20-21(13-15)31-24(26-20)27-23(30)19-14-29(18-5-3-2-4-6-18)28-22(19)16-8-10-17(25)11-9-16/h2-14H,1H3,(H,26,27,30).
What are the key properties of 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide?
3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 444.95 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155538686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).