5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide

C27H23N5O2S — CID 138692441

About 5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide

5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide (PubChem CID 138692441) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
• PubChem CID: 138692441
• Molecular Formula: C27H23N5O2S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.16
• IUPAC Name: 5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
• SMILES: Cc1cccc(-n2nc(C(=O)Nc3ccc(OCC4CC4)cc3)cc2-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C27H23N5O2S/c1-17-3-2-4-26(29-17)32-24(19-7-12-22-25(13-19)35-16-28-22)14-23(31-32)27(33)30-20-8-10-21(11-9-20)34-15-18-5-6-18/h2-4,7-14,16,18H,5-6,15H2,1H3,(H,30,33)
• InChIKey: FMTBMQRTSZWGHJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.89
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)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide?

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide (CID 138692441) is 5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide.

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

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide is Cc1cccc(-n2nc(C(=O)Nc3ccc(OCC4CC4)cc3)cc2-c2ccc3ncsc3c2)n1.

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

The InChIKey is FMTBMQRTSZWGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-17-3-2-4-26(29-17)32-24(19-7-12-22-25(13-19)35-16-28-22)14-23(31-32)27(33)30-20-8-10-21(11-9-20)34-15-18-5-6-18/h2-4,7-14,16,18H,5-6,15H2,1H3,(H,30,33).

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

5-(1,3-benzothiazol-6-yl)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 5.89, 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)-N-[4-(cyclopropylmethoxy)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide is sourced from PubChem (CID 138692441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).