2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one

C10H14N2O — CID 103446366

IUPAC2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1cnn(CCC)c1
InChIInChI=1S/C10H14N2O/c1-4-5-12-7-9(6-11-12)10(13)8(2)3/h6-7H,2,4-5H2,1,3H3
InChIKeyRNVJXYJYKGHALX-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.05
Rot. Bonds4

About 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one

2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 103446366) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
PubChem CID103446366
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1cnn(CCC)c1
InChIInChI=1S/C10H14N2O/c1-4-5-12-7-9(6-11-12)10(13)8(2)3/h6-7H,2,4-5H2,1,3H3
InChIKeyRNVJXYJYKGHALX-UHFFFAOYSA-N
XLogP2.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 79190260
4-oxo-4-(1-propylpyrazol-4-yl)butanoic acid
CID 103572838
1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851
1-(1-propylpyrazol-4-yl)dodecan-1-one
CID 114963871
4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one
CID 79953421
2-(diethylamino)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one
CID 79054130
2-propan-2-yloxy-1-(1-propylpyrazol-4-yl)ethanone
CID 105082191
2-amino-3,3,3-trifluoro-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one
CID 116592872
2-(dimethylamino)-2-ethyl-1-(1-propylpyrazol-4-yl)butan-1-one
CID 79060967
ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate
CID 103572842
ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
CID 114472889
2-methyl-2-[methyl-(1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 120518820

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one (CID 103446366) is 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one is C=C(C)C(=O)c1cnn(CCC)c1.
What is the InChIKey of 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is RNVJXYJYKGHALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-4-5-12-7-9(6-11-12)10(13)8(2)3/h6-7H,2,4-5H2,1,3H3.
What are the key properties of 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one?
2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 103446366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).