N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide

C18H27N3O — CID 4200764

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCCn1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C18H27N3O/c1-3-21-11-16(12(2)20-21)10-19-17(22)18-7-13-4-14(8-18)6-15(5-13)9-18/h11,13-15H,3-10H2,1-2H3,(H,19,22)
InChIKeyWLUZFQHYYGCIID-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.04
Rot. Bonds4

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide (PubChem CID 4200764) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
PubChem CID4200764
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCCn1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C18H27N3O/c1-3-21-11-16(12(2)20-21)10-19-17(22)18-7-13-4-14(8-18)6-15(5-13)9-18/h11,13-15H,3-10H2,1-2H3,(H,19,22)
InChIKeyWLUZFQHYYGCIID-UHFFFAOYSA-N
XLogP3.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide (CID 4200764) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide is CCn1cc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The InChIKey is WLUZFQHYYGCIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-21-11-16(12(2)20-21)10-19-17(22)18-7-13-4-14(8-18)6-15(5-13)9-18/h11,13-15H,3-10H2,1-2H3,(H,19,22).
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide has a molecular weight of 301.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 4200764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).