2-iodo-3-methyl-3,4-dihydropyrazole

C4H7IN2 — CID 130322307

IUPAC2-iodo-3-methyl-3,4-dihydropyrazole
SMILESCC1CC=NN1I
InChIInChI=1S/C4H7IN2/c1-4-2-3-6-7(4)5/h3-4H,2H2,1H3
InChIKeyCQRZINQIUUHXBV-UHFFFAOYSA-N
MW210.02 g/mol
LogP1.42
Rot. Bonds

About 2-iodo-3-methyl-3,4-dihydropyrazole

2-iodo-3-methyl-3,4-dihydropyrazole (PubChem CID 130322307) has the molecular formula C4H7IN2 and a molecular weight of 210.02 g/mol. Its IUPAC name is 2-iodo-3-methyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-iodo-3-methyl-3,4-dihydropyrazole
PubChem CID130322307
Molecular FormulaC4H7IN2
Molecular Weight210.02 g/mol
Exact Mass209.97
IUPAC Name2-iodo-3-methyl-3,4-dihydropyrazole
SMILESCC1CC=NN1I
InChIInChI=1S/C4H7IN2/c1-4-2-3-6-7(4)5/h3-4H,2H2,1H3
InChIKeyCQRZINQIUUHXBV-UHFFFAOYSA-N
XLogP1.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.02
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-3,4-dihydropyrazole?
The IUPAC name of 2-iodo-3-methyl-3,4-dihydropyrazole (CID 130322307) is 2-iodo-3-methyl-3,4-dihydropyrazole.
What is the SMILES notation for 2-iodo-3-methyl-3,4-dihydropyrazole?
The canonical SMILES for 2-iodo-3-methyl-3,4-dihydropyrazole is CC1CC=NN1I.
What is the InChIKey of 2-iodo-3-methyl-3,4-dihydropyrazole?
The InChIKey is CQRZINQIUUHXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7IN2/c1-4-2-3-6-7(4)5/h3-4H,2H2,1H3.
What are the key properties of 2-iodo-3-methyl-3,4-dihydropyrazole?
2-iodo-3-methyl-3,4-dihydropyrazole has a molecular weight of 210.02 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-3,4-dihydropyrazole is sourced from PubChem (CID 130322307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).