(E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

C12H16N2O — CID 843029

IUPAC(E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(/C=C/C(=O)C2CC2)c1C
InChIInChI=1S/C12H16N2O/c1-3-14-9(2)11(8-13-14)6-7-12(15)10-4-5-10/h6-8,10H,3-5H2,1-2H3/b7-6+
InChIKeyCDAAKQQEWULYJM-VOTSOKGWSA-N
MW204.27 g/mol
LogP2.20
Rot. Bonds4

About (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

(E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 843029) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID843029
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(/C=C/C(=O)C2CC2)c1C
InChIInChI=1S/C12H16N2O/c1-3-14-9(2)11(8-13-14)6-7-12(15)10-4-5-10/h6-8,10H,3-5H2,1-2H3/b7-6+
InChIKeyCDAAKQQEWULYJM-VOTSOKGWSA-N
XLogP2.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.20
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 (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 843029) is (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(/C=C/C(=O)C2CC2)c1C.
What is the InChIKey of (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is CDAAKQQEWULYJM-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-14-9(2)11(8-13-14)6-7-12(15)10-4-5-10/h6-8,10H,3-5H2,1-2H3/b7-6+.
What are the key properties of (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 843029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).