5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide

C30H23N5O2S — CID 138747859

About 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide

5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide (PubChem CID 138747859) has the molecular formula C30H23N5O2S and a molecular weight of 517.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
• PubChem CID: 138747859
• Molecular Formula: C30H23N5O2S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.16
• IUPAC Name: 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
• SMILES: Cc1cccc(-n2nc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C30H23N5O2S/c1-20-6-5-9-29(32-20)35-27(22-10-15-25-28(16-22)38-19-31-25)17-26(34-35)30(36)33-23-11-13-24(14-12-23)37-18-21-7-3-2-4-8-21/h2-17,19H,18H2,1H3,(H,33,36)
• InChIKey: CZYJPXWTZGWUOJ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide (CID 138747859) is 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide is Cc1cccc(-n2nc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2-c2ccc3ncsc3c2)n1.

What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?

The InChIKey is CZYJPXWTZGWUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S/c1-20-6-5-9-29(32-20)35-27(22-10-15-25-28(16-22)38-19-31-25)17-26(34-35)30(36)33-23-11-13-24(14-12-23)37-18-21-7-3-2-4-8-21/h2-17,19H,18H2,1H3,(H,33,36).

What are the key properties of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide?

5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 138747859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).