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

C4H5IN2O — CID 130320055

IUPAC3-iodo-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1I
InChIInChI=1S/C4H5IN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8)
InChIKeyNVXVWVKKQUTMSQ-UHFFFAOYSA-N
MW224.00 g/mol
LogP0.32
Rot. Bonds

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

3-iodo-2-methyl-1H-pyrazol-5-one (PubChem CID 130320055) has the molecular formula C4H5IN2O and a molecular weight of 224.00 g/mol. Its IUPAC name is 3-iodo-2-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-iodo-2-methyl-1H-pyrazol-5-one
PubChem CID130320055
Molecular FormulaC4H5IN2O
Molecular Weight224.00 g/mol
Exact Mass223.94
IUPAC Name3-iodo-2-methyl-1H-pyrazol-5-one
SMILESCn1[nH]c(=O)cc1I
InChIInChI=1S/C4H5IN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8)
InChIKeyNVXVWVKKQUTMSQ-UHFFFAOYSA-N
XLogP0.32
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.00
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-1H-pyrazol-5-one?
The IUPAC name of 3-iodo-2-methyl-1H-pyrazol-5-one (CID 130320055) is 3-iodo-2-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-iodo-2-methyl-1H-pyrazol-5-one?
The canonical SMILES for 3-iodo-2-methyl-1H-pyrazol-5-one is Cn1[nH]c(=O)cc1I.
What is the InChIKey of 3-iodo-2-methyl-1H-pyrazol-5-one?
The InChIKey is NVXVWVKKQUTMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8).
What are the key properties of 3-iodo-2-methyl-1H-pyrazol-5-one?
3-iodo-2-methyl-1H-pyrazol-5-one has a molecular weight of 224.00 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 130320055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).