2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one

C7H8N4O2 — CID 70611042

IUPAC2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one
SMILESO=c1cc[nH]n1Cn1[nH]ccc1=O
InChIInChI=1S/C7H8N4O2/c12-6-1-3-8-10(6)5-11-7(13)2-4-9-11/h1-4,8-9H,5H2
InChIKeyQJBHINCZDUCZPH-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.83
Rot. Bonds2

About 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one

2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one (PubChem CID 70611042) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one
PubChem CID70611042
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one
SMILESO=c1cc[nH]n1Cn1[nH]ccc1=O
InChIInChI=1S/C7H8N4O2/c12-6-1-3-8-10(6)5-11-7(13)2-4-9-11/h1-4,8-9H,5H2
InChIKeyQJBHINCZDUCZPH-UHFFFAOYSA-N
XLogP-0.83
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one (CID 70611042) is 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one is O=c1cc[nH]n1Cn1[nH]ccc1=O.
What is the InChIKey of 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one?
The InChIKey is QJBHINCZDUCZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c12-6-1-3-8-10(6)5-11-7(13)2-4-9-11/h1-4,8-9H,5H2.
What are the key properties of 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one?
2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one has a molecular weight of 180.17 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1H-pyrazol-2-yl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 70611042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).