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

C51H65ClN10O8 — CID 91071943

IUPACN-[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) 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)c2nc3c(Cl)c(C)[nH]n3n2)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.C19H24ClN5O2/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;1-10-6-7-15(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/h10-13,20-22,29H,8-9,14-18H2,1-6H3,(H,34,35);6-8,12,14,23H,9H2,1-5H3,(H,21,26)
InChIKeyKNIXWKGVLWQKLL-UHFFFAOYSA-N
MW981.60 g/mol
LogP8.67
Rot. Bonds17

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) 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-(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) 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 91071943) has the molecular formula C51H65ClN10O8 and a molecular weight of 981.60 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) 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-(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) 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 CID91071943
Molecular FormulaC51H65ClN10O8
Molecular Weight981.60 g/mol
Exact Mass980.47
IUPAC NameN-[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) 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)c2nc3c(Cl)c(C)[nH]n3n2)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.C19H24ClN5O2/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;1-10-6-7-15(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/h10-13,20-22,29H,8-9,14-18H2,1-6H3,(H,34,35);6-8,12,14,23H,9H2,1-5H3,(H,21,26)
InChIKeyKNIXWKGVLWQKLL-UHFFFAOYSA-N
XLogP8.67
TPSA203.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.60
LogP ≤ 58.67
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'}

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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) 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-(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) 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 91071943) 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) 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-(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) 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-(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) 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)c2nc3c(Cl)c(C)[nH]n3n2)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-(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) 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 KNIXWKGVLWQKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6.C19H24ClN5O2/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;1-10-6-7-15(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/h10-13,20-22,29H,8-9,14-18H2,1-6H3,(H,34,35);6-8,12,14,23H,9H2,1-5H3,(H,21,26).
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) 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-(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) 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 981.60 g/mol, XLogP of 8.67, 17 rotatable bonds, 3 hydrogen bond donors, and 14 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) 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 91071943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).