4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole

C8H10F3IN2 — CID 79784477

IUPAC4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCc1nn(CCC(F)(F)F)c(C)c1I
InChIInChI=1S/C8H10F3IN2/c1-5-7(12)6(2)14(13-5)4-3-8(9,10)11/h3-4H2,1-2H3
InChIKeyBDMDTTCMVCWTJR-UHFFFAOYSA-N
MW318.08 g/mol
LogP3.06
Rot. Bonds2

About 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole

4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole (PubChem CID 79784477) has the molecular formula C8H10F3IN2 and a molecular weight of 318.08 g/mol. Its IUPAC name is 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole.

Molecular Properties

Compound Name4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole
PubChem CID79784477
Molecular FormulaC8H10F3IN2
Molecular Weight318.08 g/mol
Exact Mass317.98
IUPAC Name4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCc1nn(CCC(F)(F)F)c(C)c1I
InChIInChI=1S/C8H10F3IN2/c1-5-7(12)6(2)14(13-5)4-3-8(9,10)11/h3-4H2,1-2H3
InChIKeyBDMDTTCMVCWTJR-UHFFFAOYSA-N
XLogP3.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.08
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole?
The IUPAC name of 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole (CID 79784477) is 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole.
What is the SMILES notation for 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole?
The canonical SMILES for 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole is Cc1nn(CCC(F)(F)F)c(C)c1I.
What is the InChIKey of 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole?
The InChIKey is BDMDTTCMVCWTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3IN2/c1-5-7(12)6(2)14(13-5)4-3-8(9,10)11/h3-4H2,1-2H3.
What are the key properties of 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole?
4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole has a molecular weight of 318.08 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazole is sourced from PubChem (CID 79784477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).