2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide

C37H34ClN5O — CID 126681647

About 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126681647) has the molecular formula C37H34ClN5O and a molecular weight of 600.17 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 126681647
• Molecular Formula: C37H34ClN5O
• Molecular Weight: 600.17 g/mol
• Exact Mass: 599.25
• IUPAC Name: 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3c4ccccc4c(Cl)c4ccccc34)c2)n(-c2cccc(CN)c2)n1
• InChI: InChI=1S/C37H34ClN5O/c1-23-18-33(43(42-23)28-11-6-8-25(19-28)21-39)37(44)41-27-10-7-9-26(20-27)36(40-22-24-16-17-24)34-29-12-2-4-14-31(29)35(38)32-15-5-3-13-30(32)34/h2-15,18-20,24,36,40H,16-17,21-22,39H2,1H3,(H,41,44)
• InChIKey: GKCWLJCPKBUEJR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 84.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.17
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 126681647) is 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3c4ccccc4c(Cl)c4ccccc34)c2)n(-c2cccc(CN)c2)n1.

What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is GKCWLJCPKBUEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClN5O/c1-23-18-33(43(42-23)28-11-6-8-25(19-28)21-39)37(44)41-27-10-7-9-26(20-27)36(40-22-24-16-17-24)34-29-12-2-4-14-31(29)35(38)32-15-5-3-13-30(32)34/h2-15,18-20,24,36,40H,16-17,21-22,39H2,1H3,(H,41,44).

What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide?

2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 600.17 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).