4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one

C13H23N3O — CID 116614716

IUPAC4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one
SMILESCn1cc(CC(=O)CC(N)CC(C)(C)C)cn1
InChIInChI=1S/C13H23N3O/c1-13(2,3)7-11(14)6-12(17)5-10-8-15-16(4)9-10/h8-9,11H,5-7,14H2,1-4H3
InChIKeyACEOUFXBESDJHA-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.69
Rot. Bonds5

About 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one

4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one (PubChem CID 116614716) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one.

Molecular Properties

Compound Name4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one
PubChem CID116614716
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one
SMILESCn1cc(CC(=O)CC(N)CC(C)(C)C)cn1
InChIInChI=1S/C13H23N3O/c1-13(2,3)7-11(14)6-12(17)5-10-8-15-16(4)9-10/h8-9,11H,5-7,14H2,1-4H3
InChIKeyACEOUFXBESDJHA-UHFFFAOYSA-N
XLogP1.69
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116555966
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
CID 103024107
1-(tert-butylamino)-3-(1-methylpyrazol-4-yl)propan-2-one
CID 116588939
tert-butyl 2-(1-methylpyrazol-4-yl)acetate
CID 71758654
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
4-amino-3-methyl-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116612324
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one
CID 65130546
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 119597627
3-amino-5-methoxy-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116567370
(2R)-2-amino-N,3,3-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 103929109
3-(aminomethyl)-3-methyl-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116610954

Frequently Asked Questions

What is the IUPAC name of 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one?
The IUPAC name of 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one (CID 116614716) is 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one.
What is the SMILES notation for 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one?
The canonical SMILES for 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one is Cn1cc(CC(=O)CC(N)CC(C)(C)C)cn1.
What is the InChIKey of 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one?
The InChIKey is ACEOUFXBESDJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-13(2,3)7-11(14)6-12(17)5-10-8-15-16(4)9-10/h8-9,11H,5-7,14H2,1-4H3.
What are the key properties of 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one?
4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one has a molecular weight of 237.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one is sourced from PubChem (CID 116614716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).