N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

C34H43N7O3 — CID 18716672

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (PubChem CID 18716672) has the molecular formula C34H43N7O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
• PubChem CID: 18716672
• Molecular Formula: C34H43N7O3
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.34
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc3nnc(-n4nc(C)c5ccccc5c4=O)n3[nH]2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C34H43N7O3/c1-8-33(4,5)23-16-17-28(26(20-23)34(6,7)9-2)44-19-13-12-18-35-30(42)27-21-29-36-37-32(40(29)39-27)41-31(43)25-15-11-10-14-24(25)22(3)38-41/h10-11,14-17,20-21,39H,8-9,12-13,18-19H2,1-7H3,(H,35,42)
• InChIKey: PNANANOOFDEUNN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (CID 18716672) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.

What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc3nnc(-n4nc(C)c5ccccc5c4=O)n3[nH]2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?

The InChIKey is PNANANOOFDEUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-8-33(4,5)23-16-17-28(26(20-23)34(6,7)9-2)44-19-13-12-18-35-30(42)27-21-29-36-37-32(40(29)39-27)41-31(43)25-15-11-10-14-24(25)22(3)38-41/h10-11,14-17,20-21,39H,8-9,12-13,18-19H2,1-7H3,(H,35,42).

What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-methyl-1-oxophthalazin-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is sourced from PubChem (CID 18716672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).