5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one

C14H25N3O — CID 103024177

IUPAC5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one
SMILESCn1nccc1CCC(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C14H25N3O/c1-14(2,3)10-11(15)9-13(18)6-5-12-7-8-16-17(12)4/h7-8,11H,5-6,9-10,15H2,1-4H3
InChIKeyRXOGJWIZHMUBLD-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.08
Rot. Bonds6

About 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one

5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one (PubChem CID 103024177) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one.

Molecular Properties

Compound Name5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one
PubChem CID103024177
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one
SMILESCn1nccc1CCC(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C14H25N3O/c1-14(2,3)10-11(15)9-13(18)6-5-12-7-8-16-17(12)4/h7-8,11H,5-6,9-10,15H2,1-4H3
InChIKeyRXOGJWIZHMUBLD-UHFFFAOYSA-N
XLogP2.08
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one?
The IUPAC name of 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one (CID 103024177) is 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one.
What is the SMILES notation for 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one?
The canonical SMILES for 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one is Cn1nccc1CCC(=O)CC(N)CC(C)(C)C.
What is the InChIKey of 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one?
The InChIKey is RXOGJWIZHMUBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-14(2,3)10-11(15)9-13(18)6-5-12-7-8-16-17(12)4/h7-8,11H,5-6,9-10,15H2,1-4H3.
What are the key properties of 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one?
5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one has a molecular weight of 251.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7,7-dimethyl-1-(2-methylpyrazol-3-yl)octan-3-one is sourced from PubChem (CID 103024177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).