5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide

C25H23N5O3S — CID 46221818

About 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide

5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide (PubChem CID 46221818) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
• PubChem CID: 46221818
• Molecular Formula: C25H23N5O3S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.15
• IUPAC Name: 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
• SMILES: C=CCn1nc(C(=O)Nc2ccc(OC)cc2)cc1-c1sc(NC(=O)c2ccccc2)nc1C
• InChI: InChI=1S/C25H23N5O3S/c1-4-14-30-21(15-20(29-30)24(32)27-18-10-12-19(33-3)13-11-18)22-16(2)26-25(34-22)28-23(31)17-8-6-5-7-9-17/h4-13,15H,1,14H2,2-3H3,(H,27,32)(H,26,28,31)
• InChIKey: UTPLQJVTAKPKHE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide?

The IUPAC name of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide (CID 46221818) is 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide.

What is the SMILES notation for 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide?

The canonical SMILES for 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide is C=CCn1nc(C(=O)Nc2ccc(OC)cc2)cc1-c1sc(NC(=O)c2ccccc2)nc1C.

What is the InChIKey of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide?

The InChIKey is UTPLQJVTAKPKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-4-14-30-21(15-20(29-30)24(32)27-18-10-12-19(33-3)13-11-18)22-16(2)26-25(34-22)28-23(31)17-8-6-5-7-9-17/h4-13,15H,1,14H2,2-3H3,(H,27,32)(H,26,28,31).

What are the key properties of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide?

5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide is sourced from PubChem (CID 46221818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).