1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole

C9H13F2IN2 — CID 153449572

IUPAC1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
SMILESCc1nn(C(C)(C)C)c(C(F)F)c1I
InChIInChI=1S/C9H13F2IN2/c1-5-6(12)7(8(10)11)14(13-5)9(2,3)4/h8H,1-4H3
InChIKeyKJRGTYXQQSINKQ-UHFFFAOYSA-N
MW314.12 g/mol
LogP3.49
Rot. Bonds1

About 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole

1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole (PubChem CID 153449572) has the molecular formula C9H13F2IN2 and a molecular weight of 314.12 g/mol. Its IUPAC name is 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
PubChem CID153449572
Molecular FormulaC9H13F2IN2
Molecular Weight314.12 g/mol
Exact Mass314.01
IUPAC Name1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
SMILESCc1nn(C(C)(C)C)c(C(F)F)c1I
InChIInChI=1S/C9H13F2IN2/c1-5-6(12)7(8(10)11)14(13-5)9(2,3)4/h8H,1-4H3
InChIKeyKJRGTYXQQSINKQ-UHFFFAOYSA-N
XLogP3.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 53.49
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-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
CID 153449625
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole
CID 153449685
1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
CID 153449688
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
CID 153449588
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
CID 153449494
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
1-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)pyrazole
CID 146379292
1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole
CID 126752699
2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)propan-1-amine
CID 79219682
5-(difluoromethyl)-1,3-dimethylpyrazol-4-amine;hydrochloride
CID 132586028

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole?
The IUPAC name of 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole (CID 153449572) is 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole.
What is the SMILES notation for 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole?
The canonical SMILES for 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole is Cc1nn(C(C)(C)C)c(C(F)F)c1I.
What is the InChIKey of 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole?
The InChIKey is KJRGTYXQQSINKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2IN2/c1-5-6(12)7(8(10)11)14(13-5)9(2,3)4/h8H,1-4H3.
What are the key properties of 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole?
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole has a molecular weight of 314.12 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole is sourced from PubChem (CID 153449572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).