4-iodo-1-methyl-3-(trifluoromethyl)pyrazole

C5H4F3IN2 — CID 46738011

IUPAC4-iodo-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(I)c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3IN2/c1-11-2-3(9)4(10-11)5(6,7)8/h2H,1H3
InChIKeyZQDJDRAUUFYKJA-UHFFFAOYSA-N
MW276.00 g/mol
LogP2.04
Rot. Bonds

About 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole

4-iodo-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 46738011) has the molecular formula C5H4F3IN2 and a molecular weight of 276.00 g/mol. Its IUPAC name is 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID46738011
Molecular FormulaC5H4F3IN2
Molecular Weight276.00 g/mol
Exact Mass275.94
IUPAC Name4-iodo-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1cc(I)c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3IN2/c1-11-2-3(9)4(10-11)5(6,7)8/h2H,1H3
InChIKeyZQDJDRAUUFYKJA-UHFFFAOYSA-N
XLogP2.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.00
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 2794651
1-Methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420922
4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 11831205
4-Iodo-1-methyl-1H-pyrazole-5-carbonitrile
CID 60136631
(1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methanamine
CID 59818031
1-(prop-2-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 2780402
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 24993123
4-iodo-3-methyl-1-(propan-2-yl)-1H-pyrazole
CID 46318306
1-(Difluoromethyl)-4-Iodo-3-Methyl-1H-Pyrazole
CID 46318307
4-Bromo-1-(difluoromethyl)-3-methyl-1H-pyrazole
CID 46318312
4-Bromo-1-(difluoromethyl)-5-methyl-1H-pyrazole
CID 51000270
(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)boronic acid
CID 53405559

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole (CID 46738011) is 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole is Cn1cc(I)c(C(F)(F)F)n1.
What is the InChIKey of 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is ZQDJDRAUUFYKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3IN2/c1-11-2-3(9)4(10-11)5(6,7)8/h2H,1H3.
What are the key properties of 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole?
4-iodo-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 276.00 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 46738011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).