N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide

C24H29N6O2+ — CID 69222143

About N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide

N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide (PubChem CID 69222143) has the molecular formula C24H29N6O2+ and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 69222143
• Molecular Formula: C24H29N6O2+
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.23
• IUPAC Name: N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(N2CCCC2CO)ccc1/N=C1\C=N[N+](Cc2ccc(C)cc2)=C1N
• InChI: InChI=1S/C24H28N6O2/c1-16-5-7-18(8-6-16)14-30-24(25)23(13-26-30)28-21-10-9-19(12-22(21)27-17(2)32)29-11-3-4-20(29)15-31/h5-10,12-13,20,31H,3-4,11,14-15H2,1-2H3,(H2,25,26,27,32)/p+1
• InChIKey: IGKOJYMCOXHPBU-UHFFFAOYSA-O
• XLogP: 2.56
• TPSA: 106.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide (CID 69222143) is N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1cc(N2CCCC2CO)ccc1/N=C1\C=N[N+](Cc2ccc(C)cc2)=C1N.

What is the InChIKey of N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is IGKOJYMCOXHPBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N6O2/c1-16-5-7-18(8-6-16)14-30-24(25)23(13-26-30)28-21-10-9-19(12-22(21)27-17(2)32)29-11-3-4-20(29)15-31/h5-10,12-13,20,31H,3-4,11,14-15H2,1-2H3,(H2,25,26,27,32)/p+1.

What are the key properties of N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide?

N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 69222143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).