(E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide

C8H7ClN4O — CID 6090012

IUPAC(E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide
SMILESCn1cc(Cl)c(/C=C(\C#N)C(N)=O)n1
InChIInChI=1S/C8H7ClN4O/c1-13-4-6(9)7(12-13)2-5(3-10)8(11)14/h2,4H,1H3,(H2,11,14)/b5-2+
InChIKeyOJTSYSZUJDWOAO-GORDUTHDSA-N
MW210.62 g/mol
LogP0.47
Rot. Bonds2

About (E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide

(E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide (PubChem CID 6090012) has the molecular formula C8H7ClN4O and a molecular weight of 210.62 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide
PubChem CID6090012
Molecular FormulaC8H7ClN4O
Molecular Weight210.62 g/mol
Exact Mass210.03
IUPAC Name(E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide
SMILESCn1cc(Cl)c(/C=C(\C#N)C(N)=O)n1
InChIInChI=1S/C8H7ClN4O/c1-13-4-6(9)7(12-13)2-5(3-10)8(11)14/h2,4H,1H3,(H2,11,14)/b5-2+
InChIKeyOJTSYSZUJDWOAO-GORDUTHDSA-N
XLogP0.47
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 50.47
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-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide (CID 6090012) is (E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide is Cn1cc(Cl)c(/C=C(\C#N)C(N)=O)n1.
What is the InChIKey of (E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide?
The InChIKey is OJTSYSZUJDWOAO-GORDUTHDSA-N. The full InChI is InChI=1S/C8H7ClN4O/c1-13-4-6(9)7(12-13)2-5(3-10)8(11)14/h2,4H,1H3,(H2,11,14)/b5-2+.
What are the key properties of (E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide?
(E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide has a molecular weight of 210.62 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-1-methylpyrazol-3-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 6090012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).