1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one

C13H23N3O — CID 65360055

IUPAC1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1cnn(C)c1N
InChIInChI=1S/C13H23N3O/c1-4-6-7-10(5-2)8-12(17)11-9-15-16(3)13(11)14/h9-10H,4-8,14H2,1-3H3
InChIKeyOKQAVLAEJOBQRI-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.79
Rot. Bonds7

About 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one

1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one (PubChem CID 65360055) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one
PubChem CID65360055
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1cnn(C)c1N
InChIInChI=1S/C13H23N3O/c1-4-6-7-10(5-2)8-12(17)11-9-15-16(3)13(11)14/h9-10H,4-8,14H2,1-3H3
InChIKeyOKQAVLAEJOBQRI-UHFFFAOYSA-N
XLogP2.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one?
The IUPAC name of 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one (CID 65360055) is 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)c1cnn(C)c1N.
What is the InChIKey of 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one?
The InChIKey is OKQAVLAEJOBQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-6-7-10(5-2)8-12(17)11-9-15-16(3)13(11)14/h9-10H,4-8,14H2,1-3H3.
What are the key properties of 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one?
1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one has a molecular weight of 237.35 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1-methylpyrazol-4-yl)-3-ethylheptan-1-one is sourced from PubChem (CID 65360055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).