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

C13H15BrN4O — CID 19563272

IUPAC(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1/C=C/C(=O)c1cnn(C)c1C
InChIInChI=1S/C13H15BrN4O/c1-4-18-12(11(14)8-16-18)5-6-13(19)10-7-15-17(3)9(10)2/h5-8H,4H2,1-3H3/b6-5+
InChIKeyDZQDKFSKARKMHQ-AATRIKPKSA-N
MW323.19 g/mol
LogP2.60
Rot. Bonds4

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

(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19563272) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19563272
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1/C=C/C(=O)c1cnn(C)c1C
InChIInChI=1S/C13H15BrN4O/c1-4-18-12(11(14)8-16-18)5-6-13(19)10-7-15-17(3)9(10)2/h5-8H,4H2,1-3H3/b6-5+
InChIKeyDZQDKFSKARKMHQ-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)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564748
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562702
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567426
(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-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543525
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563238
3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 3461476
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19540982
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4867818
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(1,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569359
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19540962

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 19563272) is (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(Br)c1/C=C/C(=O)c1cnn(C)c1C.
What is the InChIKey of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is DZQDKFSKARKMHQ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-4-18-12(11(14)8-16-18)5-6-13(19)10-7-15-17(3)9(10)2/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-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)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19563272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).