3-chloro-2-methyl-1H-pyrazol-5-one

C4H5ClN2O — CID 84716136

IUPAC3-chloro-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1Cl
InChIInChI=1S/C4H5ClN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8)
InChIKeyUNQBLTIJPNKKBZ-UHFFFAOYSA-N
MW132.55 g/mol
LogP0.37
Rot. Bonds

About 3-chloro-2-methyl-1H-pyrazol-5-one

3-chloro-2-methyl-1H-pyrazol-5-one (PubChem CID 84716136) has the molecular formula C4H5ClN2O and a molecular weight of 132.55 g/mol. Its IUPAC name is 3-chloro-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-chloro-2-methyl-1H-pyrazol-5-one
PubChem CID84716136
Molecular FormulaC4H5ClN2O
Molecular Weight132.55 g/mol
Exact Mass132.01
IUPAC Name3-chloro-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1Cl
InChIInChI=1S/C4H5ClN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8)
InChIKeyUNQBLTIJPNKKBZ-UHFFFAOYSA-N
XLogP0.37
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-chloro-2-methyl-1H-pyrazol-5-one (CID 84716136) is 3-chloro-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-chloro-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-chloro-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1Cl.
What is the InChIKey of 3-chloro-2-methyl-1H-pyrazol-5-one?
The InChIKey is UNQBLTIJPNKKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8).
What are the key properties of 3-chloro-2-methyl-1H-pyrazol-5-one?
3-chloro-2-methyl-1H-pyrazol-5-one has a molecular weight of 132.55 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 84716136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).