3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one

C6H5N3O — CID 134873847

IUPAC3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one
SMILESO=C=C=CNc1ccn[nH]1
InChIInChI=1S/C6H5N3O/c10-5-1-3-7-6-2-4-8-9-6/h2-4H,(H2,7,8,9)
InChIKeyBQDMGBYKNVMMRU-UHFFFAOYSA-N
MW135.13 g/mol
LogP0.32
Rot. Bonds2

About 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one

3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one (PubChem CID 134873847) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one.

Molecular Properties

Compound Name3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one
PubChem CID134873847
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one
SMILESO=C=C=CNc1ccn[nH]1
InChIInChI=1S/C6H5N3O/c10-5-1-3-7-6-2-4-8-9-6/h2-4H,(H2,7,8,9)
InChIKeyBQDMGBYKNVMMRU-UHFFFAOYSA-N
XLogP0.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one?
The IUPAC name of 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one (CID 134873847) is 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one.
What is the SMILES notation for 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one?
The canonical SMILES for 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one is O=C=C=CNc1ccn[nH]1.
What is the InChIKey of 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one?
The InChIKey is BQDMGBYKNVMMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c10-5-1-3-7-6-2-4-8-9-6/h2-4H,(H2,7,8,9).
What are the key properties of 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one?
3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one has a molecular weight of 135.13 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one is sourced from PubChem (CID 134873847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).