3-iodo-5-methyl-1-(4-methylphenyl)pyrazole

C11H11IN2 — CID 145470553

IUPAC3-iodo-5-methyl-1-(4-methylphenyl)pyrazole
SMILESCc1ccc(-n2nc(I)cc2C)cc1
InChIInChI=1S/C11H11IN2/c1-8-3-5-10(6-4-8)14-9(2)7-11(12)13-14/h3-7H,1-2H3
InChIKeyGADYXCDPJQVGEO-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.09
Rot. Bonds1

About 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole

3-iodo-5-methyl-1-(4-methylphenyl)pyrazole (PubChem CID 145470553) has the molecular formula C11H11IN2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole.

Molecular Properties

Compound Name3-iodo-5-methyl-1-(4-methylphenyl)pyrazole
PubChem CID145470553
Molecular FormulaC11H11IN2
Molecular Weight298.13 g/mol
Exact Mass298.00
IUPAC Name3-iodo-5-methyl-1-(4-methylphenyl)pyrazole
SMILESCc1ccc(-n2nc(I)cc2C)cc1
InChIInChI=1S/C11H11IN2/c1-8-3-5-10(6-4-8)14-9(2)7-11(12)13-14/h3-7H,1-2H3
InChIKeyGADYXCDPJQVGEO-UHFFFAOYSA-N
XLogP3.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.09
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

5-methyl-1-(4-methylphenyl)-3-nitropyrazole
CID 46924229
3-(hydroxymethyl)-6-methyl-1-(4-methylphenyl)pyridazin-4-one
CID 82419138
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 36591359
3-methyl-1,5-bis(4-methylphenyl)pyrazole
CID 59881727
5-methyl-1-(4-methylphenyl)pyrazole
CID 53302146
5-methyl-1-(4-phenylphenyl)pyrazol-3-amine
CID 102942821
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
3,5-ditert-butyl-1-(4-methylphenyl)pyrazole
CID 23570444
1,3-bis(4-methylphenyl)pyrazole
CID 163429464
[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] acetate
CID 7465311
5-N,5-N-dimethyl-1-(4-methylphenyl)pyrazole-3,5-diamine
CID 83864590
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-pentafluoro-λ6-sulfane
CID 177419478

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole?
The IUPAC name of 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole (CID 145470553) is 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole.
What is the SMILES notation for 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole?
The canonical SMILES for 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole is Cc1ccc(-n2nc(I)cc2C)cc1.
What is the InChIKey of 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole?
The InChIKey is GADYXCDPJQVGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2/c1-8-3-5-10(6-4-8)14-9(2)7-11(12)13-14/h3-7H,1-2H3.
What are the key properties of 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole?
3-iodo-5-methyl-1-(4-methylphenyl)pyrazole has a molecular weight of 298.13 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methyl-1-(4-methylphenyl)pyrazole is sourced from PubChem (CID 145470553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).