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)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C57H69ClN10O8 — CID 91358760

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)amino]methyl]-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]n2c1CN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C32H41N5O6.C25H28ClN5O2/c1-8-41-25(38)17-36(18-26(39)42-9-2)16-24-28(33-7)27(32(40)43-29-21(5)14-20(4)15-22(29)6)31-34-30(35-37(24)31)23-12-10-19(3)11-13-23;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/h10-13,20-22,29H,8-9,14-18H2,1-6H3,(H,34,35);6-12,16,18,29H,13H2,1-5H3,(H,27,32)
InChIKeyVLDVSNAUIILXCA-UHFFFAOYSA-N
MW1057.69 g/mol
LogP10.33
Rot. Bonds18

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)amino]methyl]-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)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91358760) has the molecular formula C57H69ClN10O8 and a molecular weight of 1057.69 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)amino]methyl]-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)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID91358760
Molecular FormulaC57H69ClN10O8
Molecular Weight1057.69 g/mol
Exact Mass1056.50
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)amino]methyl]-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]n2c1CN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C32H41N5O6.C25H28ClN5O2/c1-8-41-25(38)17-36(18-26(39)42-9-2)16-24-28(33-7)27(32(40)43-29-21(5)14-20(4)15-22(29)6)31-34-30(35-37(24)31)23-12-10-19(3)11-13-23;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/h10-13,20-22,29H,8-9,14-18H2,1-6H3,(H,34,35);6-12,16,18,29H,13H2,1-5H3,(H,27,32)
InChIKeyVLDVSNAUIILXCA-UHFFFAOYSA-N
XLogP10.33
TPSA203.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.69
LogP ≤ 510.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)amino]methyl]-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)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91358760) 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)amino]methyl]-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)amino]methyl]-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)amino]methyl]-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]n2c1CN(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)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is VLDVSNAUIILXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6.C25H28ClN5O2/c1-8-41-25(38)17-36(18-26(39)42-9-2)16-24-28(33-7)27(32(40)43-29-21(5)14-20(4)15-22(29)6)31-34-30(35-37(24)31)23-12-10-19(3)11-13-23;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/h10-13,20-22,29H,8-9,14-18H2,1-6H3,(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)amino]methyl]-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)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1057.69 g/mol, XLogP of 10.33, 18 rotatable bonds, 3 hydrogen bond donors, and 14 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)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91358760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).