(3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone

C18H26N2O — CID 79994662

IUPAC(3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)cn1
InChIInChI=1S/C18H26N2O/c1-4-20-9-14(8-19-20)15(21)18-7-13-5-16(2,11-18)10-17(3,6-13)12-18/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyDRBPEWXCVLCOQK-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.08
Rot. Bonds3

About (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone

(3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone (PubChem CID 79994662) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone
PubChem CID79994662
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)cn1
InChIInChI=1S/C18H26N2O/c1-4-20-9-14(8-19-20)15(21)18-7-13-5-16(2,11-18)10-17(3,6-13)12-18/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyDRBPEWXCVLCOQK-UHFFFAOYSA-N
XLogP4.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-N-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyladamantane-1-carboxamide
CID 98331377
2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone
CID 114965340
(3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanamine
CID 79995661
(1-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 83883921
(3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide
CID 98331774
1-ethyl-N-[(4-methylpiperidin-4-yl)methyl]pyrazole-4-carboxamide
CID 99821300
(3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone
CID 79995520
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide
CID 4776846
N-[(2-ethylpyrazol-3-yl)methyl]-3,5-dimethyladamantane-1-carboxamide
CID 17021669
1-(1-ethylpyrazol-4-yl)-2-piperidin-2-ylethanone
CID 79539659
N-[(1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide
CID 17021574

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone (CID 79994662) is (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)cn1.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is DRBPEWXCVLCOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-4-20-9-14(8-19-20)15(21)18-7-13-5-16(2,11-18)10-17(3,6-13)12-18/h8-9,13H,4-7,10-12H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone?
(3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 286.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 79994662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).