N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide

C17H25N3O — CID 29216830

IUPACN-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C17H25N3O/c1-20-11-15(10-19-20)16(21)18-3-2-17-7-12-4-13(8-17)6-14(5-12)9-17/h10-14H,2-9H2,1H3,(H,18,21)
InChIKeyLFQWMMYLUPVMCZ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.76
Rot. Bonds4

About N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide

N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 29216830) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID29216830
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C17H25N3O/c1-20-11-15(10-19-20)16(21)18-3-2-17-7-12-4-13(8-17)6-14(5-12)9-17/h10-14H,2-9H2,1H3,(H,18,21)
InChIKeyLFQWMMYLUPVMCZ-UHFFFAOYSA-N
XLogP2.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-adamantyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 844723
N-[1-(1-adamantyl)ethyl]-1-ethyl-1H-pyrazole-4-carboxamide
CID 3424399
N-(1-adamantyl)-N,1-dimethylpyrazole-4-carboxamide
CID 4048337
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-adamantanecarboxamide
CID 3556765
N-(1-bicyclo[2.2.1]hept-2-ylethyl)-1-ethyl-1H-pyrazole-4-carboxamide
CID 5111812
N-(4-cyclohexyl-1,1-difluoro-2-methylbutyl)-1-methylpyrazole-4-carboxamide
CID 69122518
N-(5-fluoro-2-adamantyl)-1-methylpyrazole-4-carboxamide
CID 157291845
N-(2-adamantanylethyl)-2-(4-iodopyrazolyl)acetamide
CID 5306183
N-(1-Adamantylmethyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 4769216
1-methyl-N-[3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide
CID 84600464
1-methyl-N-[(5S,7R)-3-(trifluoromethyl)-1-adamantyl]pyrazole-4-carboxamide
CID 97614165
2-(1-adamantyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 4128801

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide (CID 29216830) is N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cn1.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is LFQWMMYLUPVMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-20-11-15(10-19-20)16(21)18-3-2-17-7-12-4-13(8-17)6-14(5-12)9-17/h10-14H,2-9H2,1H3,(H,18,21).
What are the key properties of N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide?
N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 287.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 29216830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).