5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one

C13H23N3O — CID 103024107

IUPAC5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
SMILESCn1cc(CCC(=O)CC(N)C(C)(C)C)cn1
InChIInChI=1S/C13H23N3O/c1-13(2,3)12(14)7-11(17)6-5-10-8-15-16(4)9-10/h8-9,12H,5-7,14H2,1-4H3
InChIKeyMWJNAVDGPSPKNQ-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.69
Rot. Bonds5

About 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one

5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one (PubChem CID 103024107) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one.

Molecular Properties

Compound Name5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
PubChem CID103024107
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
SMILESCn1cc(CCC(=O)CC(N)C(C)(C)C)cn1
InChIInChI=1S/C13H23N3O/c1-13(2,3)12(14)7-11(17)6-5-10-8-15-16(4)9-10/h8-9,12H,5-7,14H2,1-4H3
InChIKeyMWJNAVDGPSPKNQ-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

1-amino-1-cyclopropyl-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103024109
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one
CID 116614716
7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103024124
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
4-(aminomethyl)-5-methyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103023754
4-amino-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116555966
4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one
CID 103023542
8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103023487
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
4-amino-1-(1-methylpyrazol-4-yl)hept-6-yn-3-one
CID 103024086
4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 103024001

Frequently Asked Questions

What is the IUPAC name of 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one?
The IUPAC name of 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one (CID 103024107) is 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one.
What is the SMILES notation for 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one?
The canonical SMILES for 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one is Cn1cc(CCC(=O)CC(N)C(C)(C)C)cn1.
What is the InChIKey of 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one?
The InChIKey is MWJNAVDGPSPKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-13(2,3)12(14)7-11(17)6-5-10-8-15-16(4)9-10/h8-9,12H,5-7,14H2,1-4H3.
What are the key properties of 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one?
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-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 5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one is sourced from PubChem (CID 103024107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).