(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

C12H14N4O — CID 19565225

IUPAC(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccnn2C)n(C)n1
InChIInChI=1S/C12H14N4O/c1-9-8-10(15(2)14-9)4-5-12(17)11-6-7-13-16(11)3/h4-8H,1-3H3/b5-4+
InChIKeyLXWOVCDLWHJBBX-SNAWJCMRSA-N
MW230.27 g/mol
LogP1.36
Rot. Bonds3

About (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565225) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565225
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccnn2C)n(C)n1
InChIInChI=1S/C12H14N4O/c1-9-8-10(15(2)14-9)4-5-12(17)11-6-7-13-16(11)3/h4-8H,1-3H3/b5-4+
InChIKeyLXWOVCDLWHJBBX-SNAWJCMRSA-N
XLogP1.36
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.36
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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Related Compounds

(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562857
(E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19540751
(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565201
(E)-3-[4-(diethylamino)phenyl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565142
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4866840
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569367
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19582262
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565535
1-(2-methylpyrazol-3-yl)ethanone;hydrobromide
CID 140678632
3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4867023
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565255
(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565262

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565225) is (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)c2ccnn2C)n(C)n1.
What is the InChIKey of (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is LXWOVCDLWHJBBX-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9-8-10(15(2)14-9)4-5-12(17)11-6-7-13-16(11)3/h4-8H,1-3H3/b5-4+.
What are the key properties of (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 230.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).