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

C14H17BrN4O — CID 19567653

IUPAC(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(Br)c(/C=C/C(=O)c2c(C)nn(C)c2C)n1
InChIInChI=1S/C14H17BrN4O/c1-5-19-8-11(15)12(17-19)6-7-13(20)14-9(2)16-18(4)10(14)3/h6-8H,5H2,1-4H3/b7-6+
InChIKeyPPWAWCISJLERDR-VOTSOKGWSA-N
MW337.22 g/mol
LogP2.91
Rot. Bonds4

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

(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19567653) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19567653
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(Br)c(/C=C/C(=O)c2c(C)nn(C)c2C)n1
InChIInChI=1S/C14H17BrN4O/c1-5-19-8-11(15)12(17-19)6-7-13(20)14-9(2)16-18(4)10(14)3/h6-8H,5H2,1-4H3/b7-6+
InChIKeyPPWAWCISJLERDR-VOTSOKGWSA-N
XLogP2.91
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.91
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-bromo-1-ethylpyrazol-3-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541011
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 19551082
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567474
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567639
4-bromo-1-ethylpyrazole-3-carbaldehyde
CID 7019416
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568874
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19582262
(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567476
(E)-3-quinolin-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567619
3-(4-propan-2-yloxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 71834442
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543525
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 76870933

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 19567653) is (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(Br)c(/C=C/C(=O)c2c(C)nn(C)c2C)n1.
What is the InChIKey of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is PPWAWCISJLERDR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-5-19-8-11(15)12(17-19)6-7-13(20)14-9(2)16-18(4)10(14)3/h6-8H,5H2,1-4H3/b7-6+.
What are the key properties of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 337.22 g/mol, XLogP of 2.91, 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-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19567653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).