(Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C12H17N5O — CID 2805537

IUPAC(Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1NC(=O)/C(C#N)=C\N(C)C
InChIInChI=1S/C12H17N5O/c1-8-11(9(2)17(5)15-8)14-12(18)10(6-13)7-16(3)4/h7H,1-5H3,(H,14,18)/b10-7-
InChIKeyVHDIKCSEXIRBBX-YFHOEESVSA-N
MW247.30 g/mol
LogP0.94
Rot. Bonds3

About (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 2805537) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID2805537
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name(Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1NC(=O)/C(C#N)=C\N(C)C
InChIInChI=1S/C12H17N5O/c1-8-11(9(2)17(5)15-8)14-12(18)10(6-13)7-16(3)4/h7H,1-5H3,(H,14,18)/b10-7-
InChIKeyVHDIKCSEXIRBBX-YFHOEESVSA-N
XLogP0.94
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
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 (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 2805537) is (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1NC(=O)/C(C#N)=C\N(C)C.
What is the InChIKey of (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VHDIKCSEXIRBBX-YFHOEESVSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8-11(9(2)17(5)15-8)14-12(18)10(6-13)7-16(3)4/h7H,1-5H3,(H,14,18)/b10-7-.
What are the key properties of (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 247.30 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(dimethylamino)-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 2805537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).