(E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid

C7H5N3O2 — CID 131310998

IUPAC(E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccn[nH]1)C(=O)O
InChIInChI=1S/C7H5N3O2/c8-4-5(7(11)12)3-6-1-2-9-10-6/h1-3H,(H,9,10)(H,11,12)/b5-3+
InChIKeyRUHHMBIYSMKMFV-HWKANZROSA-N
MW163.14 g/mol
LogP0.40
Rot. Bonds2

About (E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid

(E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid (PubChem CID 131310998) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is (E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid
PubChem CID131310998
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name(E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccn[nH]1)C(=O)O
InChIInChI=1S/C7H5N3O2/c8-4-5(7(11)12)3-6-1-2-9-10-6/h1-3H,(H,9,10)(H,11,12)/b5-3+
InChIKeyRUHHMBIYSMKMFV-HWKANZROSA-N
XLogP0.40
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1H-pyrazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid (CID 131310998) is (E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid is N#C/C(=C\c1ccn[nH]1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid?
The InChIKey is RUHHMBIYSMKMFV-HWKANZROSA-N. The full InChI is InChI=1S/C7H5N3O2/c8-4-5(7(11)12)3-6-1-2-9-10-6/h1-3H,(H,9,10)(H,11,12)/b5-3+.
What are the key properties of (E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid?
(E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid has a molecular weight of 163.14 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 131310998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).