(E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid

C8H7N3O2 — CID 28600163

IUPAC(E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCn1cc(/C=C(\C#N)C(=O)O)cn1
InChIInChI=1S/C8H7N3O2/c1-11-5-6(4-10-11)2-7(3-9)8(12)13/h2,4-5H,1H3,(H,12,13)/b7-2+
InChIKeyMMHBDTXUDSOMKD-FARCUNLSSA-N
MW177.16 g/mol
LogP0.41
Rot. Bonds2

About (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid

(E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 28600163) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid
PubChem CID28600163
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name(E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCn1cc(/C=C(\C#N)C(=O)O)cn1
InChIInChI=1S/C8H7N3O2/c1-11-5-6(4-10-11)2-7(3-9)8(12)13/h2,4-5H,1H3,(H,12,13)/b7-2+
InChIKeyMMHBDTXUDSOMKD-FARCUNLSSA-N
XLogP0.41
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.41
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)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid (CID 28600163) is (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid is Cn1cc(/C=C(\C#N)C(=O)O)cn1.
What is the InChIKey of (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is MMHBDTXUDSOMKD-FARCUNLSSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-11-5-6(4-10-11)2-7(3-9)8(12)13/h2,4-5H,1H3,(H,12,13)/b7-2+.
What are the key properties of (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid?
(E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 177.16 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 28600163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).