methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate

C15H19N5O4 — CID 94809463

IUPACmethyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCCC[C@@H]2OC(=O)c2cnn(C)c2)nn1
InChIInChI=1S/C15H19N5O4/c1-19-8-10(7-16-19)14(21)24-13-6-4-3-5-12(13)20-9-11(17-18-20)15(22)23-2/h7-9,12-13H,3-6H2,1-2H3/t12-,13+/m1/s1
InChIKeyFLHVKGHIHXHILI-OLZOCXBDSA-N
MW333.35 g/mol
LogP1.14
Rot. Bonds4

About methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate

methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate (PubChem CID 94809463) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate
PubChem CID94809463
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Namemethyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2CCCC[C@@H]2OC(=O)c2cnn(C)c2)nn1
InChIInChI=1S/C15H19N5O4/c1-19-8-10(7-16-19)14(21)24-13-6-4-3-5-12(13)20-9-11(17-18-20)15(22)23-2/h7-9,12-13H,3-6H2,1-2H3/t12-,13+/m1/s1
InChIKeyFLHVKGHIHXHILI-OLZOCXBDSA-N
XLogP1.14
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate (CID 94809463) is methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2CCCC[C@@H]2OC(=O)c2cnn(C)c2)nn1.
What is the InChIKey of methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate?
The InChIKey is FLHVKGHIHXHILI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-19-8-10(7-16-19)14(21)24-13-6-4-3-5-12(13)20-9-11(17-18-20)15(22)23-2/h7-9,12-13H,3-6H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate?
methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate is sourced from PubChem (CID 94809463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).