N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C57H67ClN10O10 — CID 91076856

IUPACN-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCc1ccc(OC(C)C(=O)NCC(C)c2ccc(-c3nc4c(Cl)c(C)[nH]n4n3)cc2)c(C)c1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C32H39N5O8.C25H28ClN5O2/c1-8-42-23(38)16-36(17-24(39)43-9-2)32(41)45-30-26(33-7)25(31(40)44-27-20(5)14-19(4)15-21(27)6)29-34-28(35-37(29)30)22-12-10-18(3)11-13-22;1-14-6-11-21(15(2)12-14)33-18(5)25(32)27-13-16(3)19-7-9-20(10-8-19)23-28-24-22(26)17(4)29-31(24)30-23/h10-13,19-21,27H,8-9,14-17H2,1-6H3,(H,34,35);6-12,16,18,29H,13H2,1-5H3,(H,27,32)
InChIKeyVRPBJYWAOKYGDS-UHFFFAOYSA-N
MW1087.68 g/mol
LogP10.33
Rot. Bonds17

About N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91076856) has the molecular formula C57H67ClN10O10 and a molecular weight of 1087.68 g/mol. Its IUPAC name is N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound NameN-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID91076856
Molecular FormulaC57H67ClN10O10
Molecular Weight1087.68 g/mol
Exact Mass1086.47
IUPAC NameN-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCc1ccc(OC(C)C(=O)NCC(C)c2ccc(-c3nc4c(Cl)c(C)[nH]n4n3)cc2)c(C)c1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C32H39N5O8.C25H28ClN5O2/c1-8-42-23(38)16-36(17-24(39)43-9-2)32(41)45-30-26(33-7)25(31(40)44-27-20(5)14-19(4)15-21(27)6)29-34-28(35-37(29)30)22-12-10-18(3)11-13-22;1-14-6-11-21(15(2)12-14)33-18(5)25(32)27-13-16(3)19-7-9-20(10-8-19)23-28-24-22(26)17(4)29-31(24)30-23/h10-13,19-21,27H,8-9,14-17H2,1-6H3,(H,34,35);6-12,16,18,29H,13H2,1-5H3,(H,27,32)
InChIKeyVRPBJYWAOKYGDS-UHFFFAOYSA-N
XLogP10.33
TPSA230.20 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.68
LogP ≤ 510.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91076856) is N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is Cc1ccc(OC(C)C(=O)NCC(C)c2ccc(-c3nc4c(Cl)c(C)[nH]n4n3)cc2)c(C)c1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is VRPBJYWAOKYGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O8.C25H28ClN5O2/c1-8-42-23(38)16-36(17-24(39)43-9-2)32(41)45-30-26(33-7)25(31(40)44-27-20(5)14-19(4)15-21(27)6)29-34-28(35-37(29)30)22-12-10-18(3)11-13-22;1-14-6-11-21(15(2)12-14)33-18(5)25(32)27-13-16(3)19-7-9-20(10-8-19)23-28-24-22(26)17(4)29-31(24)30-23/h10-13,19-21,27H,8-9,14-17H2,1-6H3,(H,34,35);6-12,16,18,29H,13H2,1-5H3,(H,27,32).
What are the key properties of N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1087.68 g/mol, XLogP of 10.33, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91076856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).