N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate

C46H59ClN11O5+ — CID 90916796

About N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate

N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate (PubChem CID 90916796) has the molecular formula C46H59ClN11O5+ and a molecular weight of 881.50 g/mol. Its IUPAC name is N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate.

Molecular Properties

• Compound Name: N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate
• PubChem CID: 90916796
• Molecular Formula: C46H59ClN11O5+
• Molecular Weight: 881.50 g/mol
• Exact Mass: 880.44
• IUPAC Name: N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate
• SMILES: Cc1ccc(OC(C)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C)c1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2[n+]1CN1CCOCC1
• InChI: InChI=1S/C27H34N6O3.C19H24ClN5O2/c1-17-6-8-21(9-7-17)24-29-26-22(27(34)36-23-19(3)14-18(2)15-20(23)4)25(28-5)32(33(26)30-24)16-31-10-12-35-13-11-31;1-10-6-7-15(11(2)8-10)27-14(5)19(26)21-9-12(3)17-22-18-16(20)13(4)23-25(18)24-17/h6-9,18-20,23H,10-16H2,1-4H3;6-8,12,14,23H,9H2,1-5H3,(H,21,26)/p+1
• InChIKey: SXTGRVZQRYBCEM-UHFFFAOYSA-O
• XLogP: 7.32
• TPSA: 164.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.50
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate?

The IUPAC name of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate (CID 90916796) is N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate.

What is the SMILES notation for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate?

The canonical SMILES for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate is Cc1ccc(OC(C)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C)c1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2[n+]1CN1CCOCC1.

What is the InChIKey of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate?

The InChIKey is SXTGRVZQRYBCEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N6O3.C19H24ClN5O2/c1-17-6-8-21(9-7-17)24-29-26-22(27(34)36-23-19(3)14-18(2)15-20(23)4)25(28-5)32(33(26)30-24)16-31-10-12-35-13-11-31;1-10-6-7-15(11(2)8-10)27-14(5)19(26)21-9-12(3)17-22-18-16(20)13(4)23-25(18)24-17/h6-9,18-20,23H,10-16H2,1-4H3;6-8,12,14,23H,9H2,1-5H3,(H,21,26)/p+1.

What are the key properties of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate?

N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate has a molecular weight of 881.50 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-5-ium-7-carboxylate is sourced from PubChem (CID 90916796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).