3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole

C7H8F3IN2 — CID 79787094

IUPAC3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCc1cn(CCC(F)(F)F)nc1I
InChIInChI=1S/C7H8F3IN2/c1-5-4-13(12-6(5)11)3-2-7(8,9)10/h4H,2-3H2,1H3
InChIKeyFKGGJFBUYWTQAN-UHFFFAOYSA-N
MW304.05 g/mol
LogP2.75
Rot. Bonds2

About 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole

3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole (PubChem CID 79787094) has the molecular formula C7H8F3IN2 and a molecular weight of 304.05 g/mol. Its IUPAC name is 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole.

Molecular Properties

Compound Name3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole
PubChem CID79787094
Molecular FormulaC7H8F3IN2
Molecular Weight304.05 g/mol
Exact Mass303.97
IUPAC Name3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCc1cn(CCC(F)(F)F)nc1I
InChIInChI=1S/C7H8F3IN2/c1-5-4-13(12-6(5)11)3-2-7(8,9)10/h4H,2-3H2,1H3
InChIKeyFKGGJFBUYWTQAN-UHFFFAOYSA-N
XLogP2.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.05
LogP ≤ 52.75
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

1-(2-fluoroethyl)-3-iodo-4-methylpyrazole
CID 80696922
1-(2-butoxyethyl)-3-iodo-4-methylpyrazole
CID 79788109
3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106735199
4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
CID 122170777
1-[(4-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 79787093
2-(3-iodo-4-methylpyrazol-1-yl)acetic acid
CID 79787345
4-[(3-iodo-4-methylpyrazol-1-yl)methyl]-1-methyltriazole
CID 107058851
[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanol
CID 64565126
4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
CID 126670985
ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole
CID 143746140
4-pyridin-4-yl-1-(3,3,3-trifluoropropyl)pyrazol-3-amine
CID 118970025
1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 114862489

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole?
The IUPAC name of 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole (CID 79787094) is 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole.
What is the SMILES notation for 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole?
The canonical SMILES for 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole is Cc1cn(CCC(F)(F)F)nc1I.
What is the InChIKey of 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole?
The InChIKey is FKGGJFBUYWTQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3IN2/c1-5-4-13(12-6(5)11)3-2-7(8,9)10/h4H,2-3H2,1H3.
What are the key properties of 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole?
3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole has a molecular weight of 304.05 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole is sourced from PubChem (CID 79787094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).