4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole

C13H12F3IN2 — CID 79785518

IUPAC4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1I
InChIInChI=1S/C13H12F3IN2/c1-8-12(17)9(2)19(18-8)7-10-4-3-5-11(6-10)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyQUGOQJHSEFLSSY-UHFFFAOYSA-N
MW380.15 g/mol
LogP4.17
Rot. Bonds2

About 4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole

4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (PubChem CID 79785518) has the molecular formula C13H12F3IN2 and a molecular weight of 380.15 g/mol. Its IUPAC name is 4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
PubChem CID79785518
Molecular FormulaC13H12F3IN2
Molecular Weight380.15 g/mol
Exact Mass380.00
IUPAC Name4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1I
InChIInChI=1S/C13H12F3IN2/c1-8-12(17)9(2)19(18-8)7-10-4-3-5-11(6-10)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyQUGOQJHSEFLSSY-UHFFFAOYSA-N
XLogP4.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 54.17
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

3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 140792735
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methylthiourea
CID 19344472
3,7-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666093
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19344444
4-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 90149446
1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784476
1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 105411276
1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344464
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 19475694
3,5-dibromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 114692714
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methoxybenzamide
CID 19394052
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329594

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The IUPAC name of 4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (CID 79785518) is 4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.
What is the SMILES notation for 4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The canonical SMILES for 4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole is Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1I.
What is the InChIKey of 4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The InChIKey is QUGOQJHSEFLSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3IN2/c1-8-12(17)9(2)19(18-8)7-10-4-3-5-11(6-10)13(14,15)16/h3-6H,7H2,1-2H3.
What are the key properties of 4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole has a molecular weight of 380.15 g/mol, XLogP of 4.17, 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-(trifluoromethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 79785518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).