4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one

C11H17N3O — CID 103023911

IUPAC4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one
SMILESC=CCNCC(=O)CCc1ccnn1C
InChIInChI=1S/C11H17N3O/c1-3-7-12-9-11(15)5-4-10-6-8-13-14(10)2/h3,6,8,12H,1,4-5,7,9H2,2H3
InChIKeyMJPXENQDHPZNBO-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.70
Rot. Bonds7

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

4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one (PubChem CID 103023911) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one.

Molecular Properties

Compound Name4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one
PubChem CID103023911
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one
SMILESC=CCNCC(=O)CCc1ccnn1C
InChIInChI=1S/C11H17N3O/c1-3-7-12-9-11(15)5-4-10-6-8-13-14(10)2/h3,6,8,12H,1,4-5,7,9H2,2H3
InChIKeyMJPXENQDHPZNBO-UHFFFAOYSA-N
XLogP0.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103007359
5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one
CID 103458670
1-cyclohexyl-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103024333
N-[4-(1,1-difluoroethyl)phenyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 166304475
1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103558995
2-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]pent-4-enamide
CID 103006628
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
CID 106798885
N'-(2-methylpyrazol-3-yl)-N-prop-2-enylethane-1,2-diamine
CID 103542644
4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024188
1-(furan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007384
4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
CID 103024248
2-[2-(2-methylpyrazol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 103000916

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one?
The IUPAC name of 4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one (CID 103023911) is 4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one.
What is the SMILES notation for 4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one?
The canonical SMILES for 4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one is C=CCNCC(=O)CCc1ccnn1C.
What is the InChIKey of 4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one?
The InChIKey is MJPXENQDHPZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-3-7-12-9-11(15)5-4-10-6-8-13-14(10)2/h3,6,8,12H,1,4-5,7,9H2,2H3.
What are the key properties of 4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one?
4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one has a molecular weight of 207.28 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one is sourced from PubChem (CID 103023911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).