7-amino-1-(1-methylpyrazol-4-yl)octan-3-one

C12H21N3O — CID 103024124

IUPAC7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
SMILESCC(N)CCCC(=O)CCc1cnn(C)c1
InChIInChI=1S/C12H21N3O/c1-10(13)4-3-5-12(16)7-6-11-8-14-15(2)9-11/h8-10H,3-7,13H2,1-2H3
InChIKeyDWBQWAIBPPKBFT-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.44
Rot. Bonds7

About 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one

7-amino-1-(1-methylpyrazol-4-yl)octan-3-one (PubChem CID 103024124) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one.

Molecular Properties

Compound Name7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
PubChem CID103024124
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
SMILESCC(N)CCCC(=O)CCc1cnn(C)c1
InChIInChI=1S/C12H21N3O/c1-10(13)4-3-5-12(16)7-6-11-8-14-15(2)9-11/h8-10H,3-7,13H2,1-2H3
InChIKeyDWBQWAIBPPKBFT-UHFFFAOYSA-N
XLogP1.44
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103023487
1-(1-methylpyrazol-4-yl)-5-(propan-2-ylamino)pentan-3-one
CID 103023561
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
CID 103024107
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one
CID 103023542
1-amino-1-cyclopropyl-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103024109
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
4-amino-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116555966
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
7-(1-methylpyrazol-4-yl)heptan-3-one
CID 103015822
ethyl 2-amino-4-(1-methylpyrazol-4-yl)butanoate
CID 103002910
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one?
The IUPAC name of 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one (CID 103024124) is 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one.
What is the SMILES notation for 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one?
The canonical SMILES for 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one is CC(N)CCCC(=O)CCc1cnn(C)c1.
What is the InChIKey of 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one?
The InChIKey is DWBQWAIBPPKBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-10(13)4-3-5-12(16)7-6-11-8-14-15(2)9-11/h8-10H,3-7,13H2,1-2H3.
What are the key properties of 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one?
7-amino-1-(1-methylpyrazol-4-yl)octan-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1-methylpyrazol-4-yl)octan-3-one is sourced from PubChem (CID 103024124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).