(Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one

C10H14N2O — CID 103090911

IUPAC(Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one
SMILESCCn1nccc1/C=C(/C)C(C)=O
InChIInChI=1S/C10H14N2O/c1-4-12-10(5-6-11-12)7-8(2)9(3)13/h5-7H,4H2,1-3H3/b8-7-
InChIKeyYMIROKMCFWWJJF-FPLPWBNLSA-N
MW178.23 g/mol
LogP1.90
Rot. Bonds3

About (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one

(Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one (PubChem CID 103090911) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one
PubChem CID103090911
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name(Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one
SMILESCCn1nccc1/C=C(/C)C(C)=O
InChIInChI=1S/C10H14N2O/c1-4-12-10(5-6-11-12)7-8(2)9(3)13/h5-7H,4H2,1-3H3/b8-7-
InChIKeyYMIROKMCFWWJJF-FPLPWBNLSA-N
XLogP1.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one?
The IUPAC name of (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one (CID 103090911) is (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one is CCn1nccc1/C=C(/C)C(C)=O.
What is the InChIKey of (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one?
The InChIKey is YMIROKMCFWWJJF-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H14N2O/c1-4-12-10(5-6-11-12)7-8(2)9(3)13/h5-7H,4H2,1-3H3/b8-7-.
What are the key properties of (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one?
(Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-ethylpyrazol-3-yl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 103090911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).