[1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate

C17H22N6O2 — CID 118234881

IUPAC[1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate
SMILESCn1ncc(OC(=O)NC2C3CC4CC(C3)CC2C4)c1-n1cncn1
InChIInChI=1S/C17H22N6O2/c1-22-16(23-9-18-8-20-23)14(7-19-22)25-17(24)21-15-12-3-10-2-11(5-12)6-13(15)4-10/h7-13,15H,2-6H2,1H3,(H,21,24)
InChIKeyMTNWNDIYNQMQEG-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.91
Rot. Bonds3

About [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate

[1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate (PubChem CID 118234881) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate.

Molecular Properties

Compound Name[1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate
PubChem CID118234881
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name[1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate
SMILESCn1ncc(OC(=O)NC2C3CC4CC(C3)CC2C4)c1-n1cncn1
InChIInChI=1S/C17H22N6O2/c1-22-16(23-9-18-8-20-23)14(7-19-22)25-17(24)21-15-12-3-10-2-11(5-12)6-13(15)4-10/h7-13,15H,2-6H2,1H3,(H,21,24)
InChIKeyMTNWNDIYNQMQEG-UHFFFAOYSA-N
XLogP1.91
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-tert-butyl-5-(4-hydroxypiperidin-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate
CID 118234850
N-(2-adamantyl)-1-methyl-5-piperidin-1-ylpyrazole-4-carboxamide
CID 25014045
N-(2-adamantyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19279634
N-(2-adamantyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19575386
[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl] N-(5-hydroxy-2-adamantyl)carbamate
CID 118234861
N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]adamantane-2-carboxamide
CID 167868250
N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769522
1-(2,4,5-trimethylpyrazol-3-yl)-1,2,4-triazole
CID 147889927
N-(2-adamantyl)-1-tert-butyl-5-piperidin-1-ylpyrazole-4-carboxamide
CID 25011906
N-(2-adamantyl)-4-chloropyridine-3-carboxamide
CID 81230801
N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 25013546
N-(2-adamantyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 17020440

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate?
The IUPAC name of [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate (CID 118234881) is [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate.
What is the SMILES notation for [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate?
The canonical SMILES for [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate is Cn1ncc(OC(=O)NC2C3CC4CC(C3)CC2C4)c1-n1cncn1.
What is the InChIKey of [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate?
The InChIKey is MTNWNDIYNQMQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-22-16(23-9-18-8-20-23)14(7-19-22)25-17(24)21-15-12-3-10-2-11(5-12)6-13(15)4-10/h7-13,15H,2-6H2,1H3,(H,21,24).
What are the key properties of [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate?
[1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate has a molecular weight of 342.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl] N-(2-adamantyl)carbamate is sourced from PubChem (CID 118234881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).