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

C14H13BrN2O — CID 6220759

IUPAC(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc(Br)cc2)cnn1C
InChIInChI=1S/C14H13BrN2O/c1-10-12(9-16-17(10)2)5-8-14(18)11-3-6-13(15)7-4-11/h3-9H,1-2H3/b8-5+
InChIKeyFQGNOKKHCLOCHC-VMPITWQZSA-N
MW305.18 g/mol
LogP3.39
Rot. Bonds3

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

(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 6220759) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID6220759
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc(Br)cc2)cnn1C
InChIInChI=1S/C14H13BrN2O/c1-10-12(9-16-17(10)2)5-8-14(18)11-3-6-13(15)7-4-11/h3-9H,1-2H3/b8-5+
InChIKeyFQGNOKKHCLOCHC-VMPITWQZSA-N
XLogP3.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 109468535
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559203
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567474
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565535
3-(1,5-dimethylpyrazol-4-yl)-N,N-dimethylprop-2-enamide
CID 138114943
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 34882734
3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 5062474
(Z)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 92956762
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 6220759) is (E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is Cc1c(/C=C/C(=O)c2ccc(Br)cc2)cnn1C.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is FQGNOKKHCLOCHC-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-10-12(9-16-17(10)2)5-8-14(18)11-3-6-13(15)7-4-11/h3-9H,1-2H3/b8-5+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 305.18 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 6220759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).