N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

C30H26N4O3S — CID 19299276

About N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 19299276) has the molecular formula C30H26N4O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
• PubChem CID: 19299276
• Molecular Formula: C30H26N4O3S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
• SMILES: Cc1c(NC(=O)CSc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C30H26N4O3S/c1-20-28(30(37)34(33(20)2)25-12-4-3-5-13-25)32-27(35)19-38-26-14-8-11-24(18-26)31-29(36)23-16-15-21-9-6-7-10-22(21)17-23/h3-18H,19H2,1-2H3,(H,31,36)(H,32,35)
• InChIKey: MWLCEOAAIHOVFM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 85.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 19299276) is N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is Cc1c(NC(=O)CSc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The InChIKey is MWLCEOAAIHOVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3S/c1-20-28(30(37)34(33(20)2)25-12-4-3-5-13-25)32-27(35)19-38-26-14-8-11-24(18-26)31-29(36)23-16-15-21-9-6-7-10-22(21)17-23/h3-18H,19H2,1-2H3,(H,31,36)(H,32,35).

What are the key properties of N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?

N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 19299276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).