(3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one

C6H5N3O — CID 134874061

IUPAC(3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one
SMILESO=C=C/C=N\c1ccn[nH]1
InChIInChI=1S/C6H5N3O/c10-5-1-3-7-6-2-4-8-9-6/h1-4H,(H,8,9)/b7-3-
InChIKeyOWNCIEUGRURHGZ-CLTKARDFSA-N
MW135.13 g/mol
LogP0.50
Rot. Bonds2

About (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one

(3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one (PubChem CID 134874061) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one.

Molecular Properties

Compound Name(3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one
PubChem CID134874061
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name(3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one
SMILESO=C=C/C=N\c1ccn[nH]1
InChIInChI=1S/C6H5N3O/c10-5-1-3-7-6-2-4-8-9-6/h1-4H,(H,8,9)/b7-3-
InChIKeyOWNCIEUGRURHGZ-CLTKARDFSA-N
XLogP0.50
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one?
The IUPAC name of (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one (CID 134874061) is (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one.
What is the SMILES notation for (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one?
The canonical SMILES for (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one is O=C=C/C=N\c1ccn[nH]1.
What is the InChIKey of (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one?
The InChIKey is OWNCIEUGRURHGZ-CLTKARDFSA-N. The full InChI is InChI=1S/C6H5N3O/c10-5-1-3-7-6-2-4-8-9-6/h1-4H,(H,8,9)/b7-3-.
What are the key properties of (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one?
(3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one has a molecular weight of 135.13 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1H-pyrazol-5-ylimino)prop-1-en-1-one is sourced from PubChem (CID 134874061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).