(E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one

C15H20N4O — CID 6262298

IUPAC(E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2cn(CC)nc2C)c(C)n1
InChIInChI=1S/C15H20N4O/c1-5-18-9-13(11(3)16-18)7-8-15(20)14-10-19(6-2)17-12(14)4/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyYDPIXINXHYABNW-BQYQJAHWSA-N
MW272.35 g/mol
LogP2.63
Rot. Bonds5

About (E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one

(E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 6262298) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is (E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID6262298
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name(E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2cn(CC)nc2C)c(C)n1
InChIInChI=1S/C15H20N4O/c1-5-18-9-13(11(3)16-18)7-8-15(20)14-10-19(6-2)17-12(14)4/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyYDPIXINXHYABNW-BQYQJAHWSA-N
XLogP2.63
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one (CID 6262298) is (E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)c2cn(CC)nc2C)c(C)n1.
What is the InChIKey of (E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is YDPIXINXHYABNW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20N4O/c1-5-18-9-13(11(3)16-18)7-8-15(20)14-10-19(6-2)17-12(14)4/h7-10H,5-6H2,1-4H3/b8-7+.
What are the key properties of (E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 272.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 6262298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).