1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide

C35H48ClN5O — CID 56679890

About 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide

1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide (PubChem CID 56679890) has the molecular formula C35H48ClN5O and a molecular weight of 590.26 g/mol. Its IUPAC name is 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide
• PubChem CID: 56679890
• Molecular Formula: C35H48ClN5O
• Molecular Weight: 590.26 g/mol
• Exact Mass: 589.35
• IUPAC Name: 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide
• SMILES: Cc1cc(-c2cc(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2Cc2ccc(CNCCCCCCN)cc2)ccc1Cl
• InChI: InChI=1S/C35H48ClN5O/c1-24-19-27(13-14-29(24)36)31-20-30(32(42)39-33-34(2,3)28-15-16-35(33,4)21-28)40-41(31)23-26-11-9-25(10-12-26)22-38-18-8-6-5-7-17-37/h9-14,19-20,28,33,38H,5-8,15-18,21-23,37H2,1-4H3,(H,39,42)
• InChIKey: RPGHSWDZIOSBOB-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 84.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.26
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide?

The IUPAC name of 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide (CID 56679890) is 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide?

The canonical SMILES for 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide is Cc1cc(-c2cc(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2Cc2ccc(CNCCCCCCN)cc2)ccc1Cl.

What is the InChIKey of 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide?

The InChIKey is RPGHSWDZIOSBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN5O/c1-24-19-27(13-14-29(24)36)31-20-30(32(42)39-33-34(2,3)28-15-16-35(33,4)21-28)40-41(31)23-26-11-9-25(10-12-26)22-38-18-8-6-5-7-17-37/h9-14,19-20,28,33,38H,5-8,15-18,21-23,37H2,1-4H3,(H,39,42).

What are the key properties of 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide?

1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide has a molecular weight of 590.26 g/mol, XLogP of 7.11, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(6-aminohexylamino)methyl]phenyl]methyl]-5-(4-chloro-3-methylphenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazole-3-carboxamide is sourced from PubChem (CID 56679890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).