(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

C12H13BrN4O — CID 19543525

IUPAC(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2c(Br)cnn2C)cn1
InChIInChI=1S/C12H13BrN4O/c1-3-17-8-9(6-15-17)12(18)5-4-11-10(13)7-14-16(11)2/h4-8H,3H2,1-2H3/b5-4+
InChIKeyHWFBCRUDLXONEW-SNAWJCMRSA-N
MW309.17 g/mol
LogP2.30
Rot. Bonds4

About (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543525) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543525
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2c(Br)cnn2C)cn1
InChIInChI=1S/C12H13BrN4O/c1-3-17-8-9(6-15-17)12(18)5-4-11-10(13)7-14-16(11)2/h4-8H,3H2,1-2H3/b5-4+
InChIKeyHWFBCRUDLXONEW-SNAWJCMRSA-N
XLogP2.30
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.30
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-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543518
sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate
CID 76951433
3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 42573729
(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543580
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563272
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561063
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
(E)-4-(1-ethylpyrazol-4-yl)pent-3-en-2-one
CID 103970881
(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 116605618

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 19543525) is (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2c(Br)cnn2C)cn1.
What is the InChIKey of (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is HWFBCRUDLXONEW-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-3-17-8-9(6-15-17)12(18)5-4-11-10(13)7-14-16(11)2/h4-8H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 309.17 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).