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

C14H18N4O — CID 19553107

IUPAC(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccnn2CC)c(C)n1
InChIInChI=1S/C14H18N4O/c1-4-17-10-12(11(3)16-17)6-7-14(19)13-8-9-15-18(13)5-2/h6-10H,4-5H2,1-3H3/b7-6+
InChIKeyGGFPCZBIJBFNBB-VOTSOKGWSA-N
MW258.32 g/mol
LogP2.32
Rot. Bonds5

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

(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19553107) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19553107
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccnn2CC)c(C)n1
InChIInChI=1S/C14H18N4O/c1-4-17-10-12(11(3)16-17)6-7-14(19)13-8-9-15-18(13)5-2/h6-10H,4-5H2,1-3H3/b7-6+
InChIKeyGGFPCZBIJBFNBB-VOTSOKGWSA-N
XLogP2.32
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.32
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)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19553107) is (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)c2ccnn2CC)c(C)n1.
What is the InChIKey of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is GGFPCZBIJBFNBB-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18N4O/c1-4-17-10-12(11(3)16-17)6-7-14(19)13-8-9-15-18(13)5-2/h6-10H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 258.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19553107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).