1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one

C18H26N2O — CID 103024375

IUPAC1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C18H26N2O/c1-17-8-13-7-14(9-17)11-18(10-13,12-17)16(21)4-3-15-5-6-19-20(15)2/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyLSELBLSJKDZAER-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.53
Rot. Bonds4

About 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one

1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 103024375) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID103024375
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C18H26N2O/c1-17-8-13-7-14(9-17)11-18(10-13,12-17)16(21)4-3-15-5-6-19-20(15)2/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyLSELBLSJKDZAER-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one (CID 103024375) is 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is LSELBLSJKDZAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-17-8-13-7-14(9-17)11-18(10-13,12-17)16(21)4-3-15-5-6-19-20(15)2/h5-6,13-14H,3-4,7-12H2,1-2H3.
What are the key properties of 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one?
1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 286.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-adamantyl)-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 103024375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).