N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide

C32H26N4O4 — CID 170412558

About N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide

N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide (PubChem CID 170412558) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide.

Molecular Properties

• Compound Name: N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide
• PubChem CID: 170412558
• Molecular Formula: C32H26N4O4
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide
• SMILES: C#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)C(=C)C=C)cc4)nn3C)cc2)cc1
• InChI: InChI=1S/C32H26N4O4/c1-5-19-40-27-17-13-24(14-18-27)30(37)23-7-9-25(10-8-23)32(39)34-29-20-28(35-36(29)4)22-11-15-26(16-12-22)33-31(38)21(3)6-2/h1,6-18,20H,2-3,19H2,4H3,(H,33,38)(H,34,39)
• InChIKey: ZMRHIMCLJYBIID-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide?

The IUPAC name of N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide (CID 170412558) is N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide.

What is the SMILES notation for N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide?

The canonical SMILES for N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide is C#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)C(=C)C=C)cc4)nn3C)cc2)cc1.

What is the InChIKey of N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide?

The InChIKey is ZMRHIMCLJYBIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4/c1-5-19-40-27-17-13-24(14-18-27)30(37)23-7-9-25(10-8-23)32(39)34-29-20-28(35-36(29)4)22-11-15-26(16-12-22)33-31(38)21(3)6-2/h1,6-18,20H,2-3,19H2,4H3,(H,33,38)(H,34,39).

What are the key properties of N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide?

N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide has a molecular weight of 530.58 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide is sourced from PubChem (CID 170412558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).