N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide

C17H22N6O — CID 25013860

IUPACN-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1-n1cncn1
InChIInChI=1S/C17H22N6O/c1-22-17(23-9-18-8-20-23)14(7-19-22)16(24)21-15-12-3-10-2-11(5-12)6-13(15)4-10/h7-13,15H,2-6H2,1H3,(H,21,24)
InChIKeyQNWGNWHWKKKLBB-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.56
Rot. Bonds3

About N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide

N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide (PubChem CID 25013860) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide
PubChem CID25013860
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC NameN-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1-n1cncn1
InChIInChI=1S/C17H22N6O/c1-22-17(23-9-18-8-20-23)14(7-19-22)16(24)21-15-12-3-10-2-11(5-12)6-13(15)4-10/h7-13,15H,2-6H2,1H3,(H,21,24)
InChIKeyQNWGNWHWKKKLBB-UHFFFAOYSA-N
XLogP1.56
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide (CID 25013860) is N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide is Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1-n1cncn1.
What is the InChIKey of N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide?
The InChIKey is QNWGNWHWKKKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-22-17(23-9-18-8-20-23)14(7-19-22)16(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 N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide?
N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-methyl-5-(1,2,4-triazol-1-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 25013860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).