N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C30H29N5O — CID 158160152

About N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 158160152) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
• PubChem CID: 158160152
• Molecular Formula: C30H29N5O
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.24
• IUPAC Name: N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
• SMILES: [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cccc(C)c3)c2)c1
• InChI: InChI=1S/C30H29N5O/c1-20-7-4-8-23(15-20)29(32-19-22-13-14-22)24-9-5-11-26(17-24)33-30(36)28-16-21(2)34-35(28)27-12-6-10-25(18-27)31-3/h4-12,15-18,22,29,32H,13-14,19H2,1-2H3,(H,33,36)
• InChIKey: YZRHCFQZYGSGTL-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 63.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 158160152) is N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cccc(C)c3)c2)c1.

What is the InChIKey of N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?

The InChIKey is YZRHCFQZYGSGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-20-7-4-8-23(15-20)29(32-19-22-13-14-22)24-9-5-11-26(17-24)33-30(36)28-16-21(2)34-35(28)27-12-6-10-25(18-27)31-3/h4-12,15-18,22,29,32H,13-14,19H2,1-2H3,(H,33,36).

What are the key properties of N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?

N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158160152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).