N-(2-adamantyl)-1-methylpyrazole-4-carboxamide

C15H21N3O — CID 844723

IUPACN-(2-adamantyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cn1
InChIInChI=1S/C15H21N3O/c1-18-8-13(7-16-18)15(19)17-14-11-3-9-2-10(5-11)6-12(14)4-9/h7-12,14H,2-6H2,1H3,(H,17,19)
InChIKeyOKCHMIOJZKOHHG-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.97
Rot. Bonds2

About N-(2-adamantyl)-1-methylpyrazole-4-carboxamide

N-(2-adamantyl)-1-methylpyrazole-4-carboxamide (PubChem CID 844723) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(2-adamantyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-methylpyrazole-4-carboxamide
PubChem CID844723
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-(2-adamantyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cn1
InChIInChI=1S/C15H21N3O/c1-18-8-13(7-16-18)15(19)17-14-11-3-9-2-10(5-11)6-12(14)4-9/h7-12,14H,2-6H2,1H3,(H,17,19)
InChIKeyOKCHMIOJZKOHHG-UHFFFAOYSA-N
XLogP1.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-methylpyrazole-4-carboxamide (CID 844723) is N-(2-adamantyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cn1.
What is the InChIKey of N-(2-adamantyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is OKCHMIOJZKOHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-18-8-13(7-16-18)15(19)17-14-11-3-9-2-10(5-11)6-12(14)4-9/h7-12,14H,2-6H2,1H3,(H,17,19).
What are the key properties of N-(2-adamantyl)-1-methylpyrazole-4-carboxamide?
N-(2-adamantyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 259.35 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 844723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).