1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole

C12H11F2IN2 — CID 105411276

IUPAC1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
SMILESCc1nn(Cc2cc(F)cc(F)c2)c(C)c1I
InChIInChI=1S/C12H11F2IN2/c1-7-12(15)8(2)17(16-7)6-9-3-10(13)5-11(14)4-9/h3-5H,6H2,1-2H3
InChIKeyDQKUUOIIYYZVCT-UHFFFAOYSA-N
MW348.13 g/mol
LogP3.43
Rot. Bonds2

About 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole

1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole (PubChem CID 105411276) has the molecular formula C12H11F2IN2 and a molecular weight of 348.13 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
PubChem CID105411276
Molecular FormulaC12H11F2IN2
Molecular Weight348.13 g/mol
Exact Mass347.99
IUPAC Name1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
SMILESCc1nn(Cc2cc(F)cc(F)c2)c(C)c1I
InChIInChI=1S/C12H11F2IN2/c1-7-12(15)8(2)17(16-7)6-9-3-10(13)5-11(14)4-9/h3-5H,6H2,1-2H3
InChIKeyDQKUUOIIYYZVCT-UHFFFAOYSA-N
XLogP3.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.13
LogP ≤ 53.43
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-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784476
1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784286
4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 79785518
1-[(5-chloro-2-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 103051638
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluoroaniline
CID 112646319
1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79785136
1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784664
1-ethyl-4-iodo-3,5-dimethylpyrazole
CID 51063680
3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697629
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 81340439
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 79709594
1-[1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 79709265

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole (CID 105411276) is 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole is Cc1nn(Cc2cc(F)cc(F)c2)c(C)c1I.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The InChIKey is DQKUUOIIYYZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2IN2/c1-7-12(15)8(2)17(16-7)6-9-3-10(13)5-11(14)4-9/h3-5H,6H2,1-2H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole has a molecular weight of 348.13 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole is sourced from PubChem (CID 105411276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).