2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

C29H31N5O3 — CID 126665468

About 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126665468) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 126665468
• Molecular Formula: C29H31N5O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.24
• IUPAC Name: 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C(c3cccc(O)c3O)N(C)C3CC3)c2)n(-c2cccc(CN)c2)n1
• InChI: InChI=1S/C29H31N5O3/c1-18-14-25(34(32-18)23-9-3-6-19(15-23)17-30)29(37)31-21-8-4-7-20(16-21)27(33(2)22-12-13-22)24-10-5-11-26(35)28(24)36/h3-11,14-16,22,27,35-36H,12-13,17,30H2,1-2H3,(H,31,37)
• InChIKey: RPHMJYDROUMPOP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 116.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 126665468) is 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(c3cccc(O)c3O)N(C)C3CC3)c2)n(-c2cccc(CN)c2)n1.

What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is RPHMJYDROUMPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-18-14-25(34(32-18)23-9-3-6-19(15-23)17-30)29(37)31-21-8-4-7-20(16-21)27(33(2)22-12-13-22)24-10-5-11-26(35)28(24)36/h3-11,14-16,22,27,35-36H,12-13,17,30H2,1-2H3,(H,31,37).

What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(2,3-dihydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126665468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).