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

C13H15BrN4O — CID 19569367

IUPAC(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1cc(C)nn1C
InChIInChI=1S/C13H15BrN4O/c1-4-18-13(11(14)8-15-18)12(19)6-5-10-7-9(2)16-17(10)3/h5-8H,4H2,1-3H3/b6-5+
InChIKeyUNWBDUJFNXJRJV-AATRIKPKSA-N
MW323.19 g/mol
LogP2.60
Rot. Bonds4

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

(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19569367) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19569367
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1cc(C)nn1C
InChIInChI=1S/C13H15BrN4O/c1-4-18-13(11(14)8-15-18)12(19)6-5-10-7-9(2)16-17(10)3/h5-8H,4H2,1-3H3/b6-5+
InChIKeyUNWBDUJFNXJRJV-AATRIKPKSA-N
XLogP2.60
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.60
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)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(1,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569359
(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 114670925
(4-bromo-1-methylpyrazol-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 105135353
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569271
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19569243
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
CID 19569382
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 19569236
(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565225
(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one
CID 103453393
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19569257
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563272
1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455565

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (CID 19569367) is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is CCn1ncc(Br)c1C(=O)/C=C/c1cc(C)nn1C.
What is the InChIKey of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is UNWBDUJFNXJRJV-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-4-18-13(11(14)8-15-18)12(19)6-5-10-7-9(2)16-17(10)3/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 323.19 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19569367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).