7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one

C14H24BrN3O — CID 116578251

IUPAC7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one
SMILESCCC(CCN)CCC(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C14H24BrN3O/c1-4-11(7-8-16)5-6-12(19)9-13-14(15)10(2)17-18(13)3/h11H,4-9,16H2,1-3H3
InChIKeyXRFPFSRFXOWDGS-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.76
Rot. Bonds8

About 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one

7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one (PubChem CID 116578251) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one.

Molecular Properties

Compound Name7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one
PubChem CID116578251
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one
SMILESCCC(CCN)CCC(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C14H24BrN3O/c1-4-11(7-8-16)5-6-12(19)9-13-14(15)10(2)17-18(13)3/h11H,4-9,16H2,1-3H3
InChIKeyXRFPFSRFXOWDGS-UHFFFAOYSA-N
XLogP2.76
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-ethylheptan-2-one
CID 116578138
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
CID 116574883
4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid
CID 104681014
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
7-amino-5-ethyl-1-(1-methylindazol-3-yl)heptan-2-one
CID 116578212
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
CID 116659405
8-amino-6-ethyloctan-3-one
CID 116578085
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114982267
3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylsulfanyl]butan-1-amine
CID 66228831
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66143066
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one
CID 116572314

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one?
The IUPAC name of 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one (CID 116578251) is 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one.
What is the SMILES notation for 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one?
The canonical SMILES for 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one is CCC(CCN)CCC(=O)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one?
The InChIKey is XRFPFSRFXOWDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-4-11(7-8-16)5-6-12(19)9-13-14(15)10(2)17-18(13)3/h11H,4-9,16H2,1-3H3.
What are the key properties of 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one?
7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one has a molecular weight of 330.27 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one is sourced from PubChem (CID 116578251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).