1-amino-4-(1-methylpyrazol-3-yl)butan-2-one

C8H13N3O — CID 82413753

IUPAC1-amino-4-(1-methylpyrazol-3-yl)butan-2-one
SMILESCn1ccc(CCC(=O)CN)n1
InChIInChI=1S/C8H13N3O/c1-11-5-4-7(10-11)2-3-8(12)6-9/h4-5H,2-3,6,9H2,1H3
InChIKeyKXPKKGJKOJISFK-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.12
Rot. Bonds4

About 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one

1-amino-4-(1-methylpyrazol-3-yl)butan-2-one (PubChem CID 82413753) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name1-amino-4-(1-methylpyrazol-3-yl)butan-2-one
PubChem CID82413753
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-amino-4-(1-methylpyrazol-3-yl)butan-2-one
SMILESCn1ccc(CCC(=O)CN)n1
InChIInChI=1S/C8H13N3O/c1-11-5-4-7(10-11)2-3-8(12)6-9/h4-5H,2-3,6,9H2,1H3
InChIKeyKXPKKGJKOJISFK-UHFFFAOYSA-N
XLogP-0.12
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one
CID 116605460
3-[1-(deuteriomethyl)pyrazol-3-yl]propanoic acid
CID 175976153
2-[4-(aminomethyl)phenyl]-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106103870
4-amino-4-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]pentanamide
CID 114143984
3-[2-(1-methylpyrazol-3-yl)ethylsulfamoyl]propanoic acid
CID 106104161
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
2-(2-aminoethoxy)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106105100
1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone
CID 116577667
4-(2-aminoethyl)-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]hexanamide
CID 106105094
4-(1-methylpyrazol-3-yl)butan-2-ol
CID 82875953
4-amino-1-(1-methylpyrazol-3-yl)hexan-2-one
CID 116609043
1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one
CID 115793060

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one?
The IUPAC name of 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one (CID 82413753) is 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one is Cn1ccc(CCC(=O)CN)n1.
What is the InChIKey of 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one?
The InChIKey is KXPKKGJKOJISFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-11-5-4-7(10-11)2-3-8(12)6-9/h4-5H,2-3,6,9H2,1H3.
What are the key properties of 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one?
1-amino-4-(1-methylpyrazol-3-yl)butan-2-one has a molecular weight of 167.21 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(1-methylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 82413753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).