4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole

C13H15IN2 — CID 63735353

IUPAC4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole
SMILESCC(C)Cc1ccc(-c2[nH]ncc2I)cc1
InChIInChI=1S/C13H15IN2/c1-9(2)7-10-3-5-11(6-4-10)13-12(14)8-15-16-13/h3-6,8-9H,7H2,1-2H3,(H,15,16)
InChIKeyABERGDHLCURGMG-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.88
Rot. Bonds3

About 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole

4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole (PubChem CID 63735353) has the molecular formula C13H15IN2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole
PubChem CID63735353
Molecular FormulaC13H15IN2
Molecular Weight326.18 g/mol
Exact Mass326.03
IUPAC Name4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole
SMILESCC(C)Cc1ccc(-c2[nH]ncc2I)cc1
InChIInChI=1S/C13H15IN2/c1-9(2)7-10-3-5-11(6-4-10)13-12(14)8-15-16-13/h3-6,8-9H,7H2,1-2H3,(H,15,16)
InChIKeyABERGDHLCURGMG-UHFFFAOYSA-N
XLogP3.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-4-iodo-1H-pyrazole
CID 63735008
5-(4-fluorophenyl)-4-(2-methylpropyl)-1H-pyrazole
CID 59743851
1-(methoxymethyl)-4-[4-(2-methylpropyl)phenyl]benzene
CID 149288523
2-(4-methylphenyl)-5-(2-methylpropyl)pyridine
CID 71106004
[4-(2-methylpropyl)phenyl]methylphosphane
CID 69020974
4-[4-(2-methylpropyl)phenoxy]-2H-triazole
CID 155653535
3-[4-(2-methylpropyl)phenyl]-1,2-oxazole
CID 26597218
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
CID 75357945
2-(4-ethylphenyl)-1-iodo-4-(2-methylpropyl)benzene
CID 170694578
N-[[5-(4-iodophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 114083286
1-[4-(2-methylpropyl)phenyl]-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 54897141
5-methyl-3-[4-(2-methylpropyl)phenyl]-1,2-oxazole
CID 143746738

Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole?
The IUPAC name of 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole (CID 63735353) is 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole?
The canonical SMILES for 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole is CC(C)Cc1ccc(-c2[nH]ncc2I)cc1.
What is the InChIKey of 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole?
The InChIKey is ABERGDHLCURGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2/c1-9(2)7-10-3-5-11(6-4-10)13-12(14)8-15-16-13/h3-6,8-9H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole?
4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole has a molecular weight of 326.18 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-[4-(2-methylpropyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 63735353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).