(E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile

C12H16N4O — CID 1491192

IUPAC(E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1nn(C(=O)/C(C#N)=C/N(C)C)c(C)c1C
InChIInChI=1S/C12H16N4O/c1-8-9(2)14-16(10(8)3)12(17)11(6-13)7-15(4)5/h7H,1-5H3/b11-7+
InChIKeyOOQVICCZXURETQ-YRNVUSSQSA-N
MW232.29 g/mol
LogP1.42
Rot. Bonds2

About (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile

(E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile (PubChem CID 1491192) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile
PubChem CID1491192
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1nn(C(=O)/C(C#N)=C/N(C)C)c(C)c1C
InChIInChI=1S/C12H16N4O/c1-8-9(2)14-16(10(8)3)12(17)11(6-13)7-15(4)5/h7H,1-5H3/b11-7+
InChIKeyOOQVICCZXURETQ-YRNVUSSQSA-N
XLogP1.42
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile (CID 1491192) is (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile is Cc1nn(C(=O)/C(C#N)=C/N(C)C)c(C)c1C.
What is the InChIKey of (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The InChIKey is OOQVICCZXURETQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-9(2)14-16(10(8)3)12(17)11(6-13)7-15(4)5/h7H,1-5H3/b11-7+.
What are the key properties of (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile has a molecular weight of 232.29 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(3,4,5-trimethylpyrazole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 1491192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).