6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one

C13H23N3O2 — CID 114669435

IUPAC6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
SMILESCOc1cnn(C)c1C(=O)CCC(C)(C)CCN
InChIInChI=1S/C13H23N3O2/c1-13(2,7-8-14)6-5-10(17)12-11(18-4)9-15-16(12)3/h9H,5-8,14H2,1-4H3
InChIKeyYSTXNZFWHIMZAQ-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.77
Rot. Bonds7

About 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one

6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one (PubChem CID 114669435) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one.

Molecular Properties

Compound Name6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
PubChem CID114669435
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
SMILESCOc1cnn(C)c1C(=O)CCC(C)(C)CCN
InChIInChI=1S/C13H23N3O2/c1-13(2,7-8-14)6-5-10(17)12-11(18-4)9-15-16(12)3/h9H,5-8,14H2,1-4H3
InChIKeyYSTXNZFWHIMZAQ-UHFFFAOYSA-N
XLogP1.77
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(4-methoxy-1-methylpyrazol-5-yl)pentan-1-one
CID 114669303
6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)hexan-1-one
CID 114668168
6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
CID 114669436
1-(4-methoxy-1-methylpyrazol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105132702
methyl 4-methoxy-1-methylpyrazole-5-carboxylate
CID 106942430
3-(diethylamino)-1-(4-methoxy-1-methylpyrazol-5-yl)propan-1-one
CID 114641301
4-methoxy-1-(4-methoxy-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 105132777
4-methoxy-1-methylpyrazole-5-carboxylic acid
CID 46398720
2-methoxy-1-(4-methoxy-1-methylpyrazol-5-yl)-2-methylpropan-1-one
CID 114641358
1-(4-methoxy-1-methylpyrazol-5-yl)-2-propan-2-yloxyethanone
CID 105132749
6-amino-4,4-dimethyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116574723
1-(4-methoxy-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103214413

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one?
The IUPAC name of 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one (CID 114669435) is 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one.
What is the SMILES notation for 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one?
The canonical SMILES for 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one is COc1cnn(C)c1C(=O)CCC(C)(C)CCN.
What is the InChIKey of 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one?
The InChIKey is YSTXNZFWHIMZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,7-8-14)6-5-10(17)12-11(18-4)9-15-16(12)3/h9H,5-8,14H2,1-4H3.
What are the key properties of 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one?
6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one has a molecular weight of 253.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-methoxy-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one is sourced from PubChem (CID 114669435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).