N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide

C18H27N3O — CID 3424399

IUPACN-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C18H27N3O/c1-3-21-11-16(10-19-21)17(22)20-12(2)18-7-13-4-14(8-18)6-15(5-13)9-18/h10-15H,3-9H2,1-2H3,(H,20,22)
InChIKeyYVLALXMJSVWDLA-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.24
Rot. Bonds4

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

N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide (PubChem CID 3424399) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide
PubChem CID3424399
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cn1
InChIInChI=1S/C18H27N3O/c1-3-21-11-16(10-19-21)17(22)20-12(2)18-7-13-4-14(8-18)6-15(5-13)9-18/h10-15H,3-9H2,1-2H3,(H,20,22)
InChIKeyYVLALXMJSVWDLA-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide (CID 3424399) is N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cn1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide?
The InChIKey is YVLALXMJSVWDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-21-11-16(10-19-21)17(22)20-12(2)18-7-13-4-14(8-18)6-15(5-13)9-18/h10-15H,3-9H2,1-2H3,(H,20,22).
What are the key properties of N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide?
N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 301.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 3424399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).