3-iodo-5-methyl-1H-pyrazole

C4H5IN2 — CID 14573935

IUPAC3-iodo-5-methyl-1H-pyrazole
SMILESCc1cc(I)n[nH]1
InChIInChI=1S/C4H5IN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)
InChIKeySOPCMQAOTNXTBK-UHFFFAOYSA-N
MW208.00 g/mol
LogP1.32
Rot. Bonds

About 3-iodo-5-methyl-1H-pyrazole

3-iodo-5-methyl-1H-pyrazole (PubChem CID 14573935) has the molecular formula C4H5IN2 and a molecular weight of 208.00 g/mol. Its IUPAC name is 3-iodo-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-iodo-5-methyl-1H-pyrazole
PubChem CID14573935
Molecular FormulaC4H5IN2
Molecular Weight208.00 g/mol
Exact Mass207.95
IUPAC Name3-iodo-5-methyl-1H-pyrazole
SMILESCc1cc(I)n[nH]1
InChIInChI=1S/C4H5IN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)
InChIKeySOPCMQAOTNXTBK-UHFFFAOYSA-N
XLogP1.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.00
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-5-methyl-1H-pyrazole?
The IUPAC name of 3-iodo-5-methyl-1H-pyrazole (CID 14573935) is 3-iodo-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-iodo-5-methyl-1H-pyrazole?
The canonical SMILES for 3-iodo-5-methyl-1H-pyrazole is Cc1cc(I)n[nH]1.
What is the InChIKey of 3-iodo-5-methyl-1H-pyrazole?
The InChIKey is SOPCMQAOTNXTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7).
What are the key properties of 3-iodo-5-methyl-1H-pyrazole?
3-iodo-5-methyl-1H-pyrazole has a molecular weight of 208.00 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methyl-1H-pyrazole is sourced from PubChem (CID 14573935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).