(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile

C16H13Br2N3O — CID 126374913

IUPAC(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2cc(Br)c(C)c(Br)c2)n1
InChIInChI=1S/C16H13Br2N3O/c1-9-4-10(2)21(20-9)16(22)13(8-19)5-12-6-14(17)11(3)15(18)7-12/h4-7H,1-3H3/b13-5+
InChIKeyOAPANFNRBOAILZ-WLRTZDKTSA-N
MW423.11 g/mol
LogP4.58
Rot. Bonds2

About (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile

(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (PubChem CID 126374913) has the molecular formula C16H13Br2N3O and a molecular weight of 423.11 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
PubChem CID126374913
Molecular FormulaC16H13Br2N3O
Molecular Weight423.11 g/mol
Exact Mass420.94
IUPAC Name(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2cc(Br)c(C)c(Br)c2)n1
InChIInChI=1S/C16H13Br2N3O/c1-9-4-10(2)21(20-9)16(22)13(8-19)5-12-6-14(17)11(3)15(18)7-12/h4-7H,1-3H3/b13-5+
InChIKeyOAPANFNRBOAILZ-WLRTZDKTSA-N
XLogP4.58
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.11
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 126384661
(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126385934
(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126387429
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile
CID 126393216
(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382224
(Z)-3-(2,4-diethoxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382500
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126386906
(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126383239
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
CID 126393726
(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione
CID 5412984
N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide
CID 1491176
(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 78889258

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (CID 126374913) is (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is Cc1cc(C)n(C(=O)/C(C#N)=C/c2cc(Br)c(C)c(Br)c2)n1.
What is the InChIKey of (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The InChIKey is OAPANFNRBOAILZ-WLRTZDKTSA-N. The full InChI is InChI=1S/C16H13Br2N3O/c1-9-4-10(2)21(20-9)16(22)13(8-19)5-12-6-14(17)11(3)15(18)7-12/h4-7H,1-3H3/b13-5+.
What are the key properties of (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile has a molecular weight of 423.11 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126374913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).