(2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C35H51N9O2 — CID 158735174

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCC1=Nn2nc(C(C)C)nc2C1=Nc1c(C#N)c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(C(C)(C)C)[nH]n12
InChIInChI=1S/C35H51N9O2/c1-14-23-25(30-38-27(18(2)3)41-44(30)40-23)37-28-20(17-36)24(29-39-32(35(11,12)13)42-43(28)29)31(45)46-26-21(33(5,6)7)15-19(4)16-22(26)34(8,9)10/h18-19,21-22,26H,14-16H2,1-13H3,(H,39,42)
InChIKeyHILMOBQWFKQFHD-UHFFFAOYSA-N
MW629.85 g/mol
LogP7.57
Rot. Bonds5

About (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 158735174) has the molecular formula C35H51N9O2 and a molecular weight of 629.85 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID158735174
Molecular FormulaC35H51N9O2
Molecular Weight629.85 g/mol
Exact Mass629.42
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCC1=Nn2nc(C(C)C)nc2C1=Nc1c(C#N)c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(C(C)(C)C)[nH]n12
InChIInChI=1S/C35H51N9O2/c1-14-23-25(30-38-27(18(2)3)41-44(30)40-23)37-28-20(17-36)24(29-39-32(35(11,12)13)42-43(28)29)31(45)46-26-21(33(5,6)7)15-19(4)16-22(26)34(8,9)10/h18-19,21-22,26H,14-16H2,1-13H3,(H,39,42)
InChIKeyHILMOBQWFKQFHD-UHFFFAOYSA-N
XLogP7.57
TPSA138.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-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 (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 158735174) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCC1=Nn2nc(C(C)C)nc2C1=Nc1c(C#N)c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(C(C)(C)C)[nH]n12.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is HILMOBQWFKQFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N9O2/c1-14-23-25(30-38-27(18(2)3)41-44(30)40-23)37-28-20(17-36)24(29-39-32(35(11,12)13)42-43(28)29)31(45)46-26-21(33(5,6)7)15-19(4)16-22(26)34(8,9)10/h18-19,21-22,26H,14-16H2,1-13H3,(H,39,42).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 629.85 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 2-tert-butyl-6-cyano-5-[(6-ethyl-2-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 158735174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).