(E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide

C14H10Cl2N4O — CID 2444836

IUPAC(E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCc1nn(-c2ccccc2Cl)c(Cl)c1/C=C(\C#N)C(N)=O
InChIInChI=1S/C14H10Cl2N4O/c1-8-10(6-9(7-17)14(18)21)13(16)20(19-8)12-5-3-2-4-11(12)15/h2-6H,1H3,(H2,18,21)/b9-6+
InChIKeyXAVJVJFEANGKOY-RMKNXTFCSA-N
MW321.17 g/mol
LogP2.88
Rot. Bonds3

About (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 2444836) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID2444836
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name(E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCc1nn(-c2ccccc2Cl)c(Cl)c1/C=C(\C#N)C(N)=O
InChIInChI=1S/C14H10Cl2N4O/c1-8-10(6-9(7-17)14(18)21)13(16)20(19-8)12-5-3-2-4-11(12)15/h2-6H,1H3,(H2,18,21)/b9-6+
InChIKeyXAVJVJFEANGKOY-RMKNXTFCSA-N
XLogP2.88
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide (CID 2444836) is (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide is Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=C(\C#N)C(N)=O.
What is the InChIKey of (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is XAVJVJFEANGKOY-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c1-8-10(6-9(7-17)14(18)21)13(16)20(19-8)12-5-3-2-4-11(12)15/h2-6H,1H3,(H2,18,21)/b9-6+.
What are the key properties of (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide?
(E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 321.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 2444836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).