4-iodo-1-[(4-methylphenyl)methyl]pyrazole

C11H11IN2 — CID 15942918

IUPAC4-iodo-1-[(4-methylphenyl)methyl]pyrazole
SMILESCc1ccc(Cn2cc(I)cn2)cc1
InChIInChI=1S/C11H11IN2/c1-9-2-4-10(5-3-9)7-14-8-11(12)6-13-14/h2-6,8H,7H2,1H3
InChIKeyNWKSAFDELJOLHF-UHFFFAOYSA-N
MW298.13 g/mol
LogP2.84
Rot. Bonds2

About 4-iodo-1-[(4-methylphenyl)methyl]pyrazole

4-iodo-1-[(4-methylphenyl)methyl]pyrazole (PubChem CID 15942918) has the molecular formula C11H11IN2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 4-iodo-1-[(4-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-iodo-1-[(4-methylphenyl)methyl]pyrazole
PubChem CID15942918
Molecular FormulaC11H11IN2
Molecular Weight298.13 g/mol
Exact Mass298.00
IUPAC Name4-iodo-1-[(4-methylphenyl)methyl]pyrazole
SMILESCc1ccc(Cn2cc(I)cn2)cc1
InChIInChI=1S/C11H11IN2/c1-9-2-4-10(5-3-9)7-14-8-11(12)6-13-14/h2-6,8H,7H2,1H3
InChIKeyNWKSAFDELJOLHF-UHFFFAOYSA-N
XLogP2.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.84
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-methylphenyl)methyl]pyrazol-4-amine;hydrochloride
CID 16640517
N-[2-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105348677
1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
CID 43471151
1-[(3,4-difluorophenyl)methyl]-4-iodopyrazole
CID 78997583
N-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 61272505
2-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]propanehydrazide
CID 105352253
1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65491721
trimethyl-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]silane
CID 103438533
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637
[3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine
CID 102663301
4-methyl-1-[[4-(nitrosomethyl)phenyl]methyl]pyrazole
CID 134423680

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[(4-methylphenyl)methyl]pyrazole?
The IUPAC name of 4-iodo-1-[(4-methylphenyl)methyl]pyrazole (CID 15942918) is 4-iodo-1-[(4-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-iodo-1-[(4-methylphenyl)methyl]pyrazole?
The canonical SMILES for 4-iodo-1-[(4-methylphenyl)methyl]pyrazole is Cc1ccc(Cn2cc(I)cn2)cc1.
What is the InChIKey of 4-iodo-1-[(4-methylphenyl)methyl]pyrazole?
The InChIKey is NWKSAFDELJOLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2/c1-9-2-4-10(5-3-9)7-14-8-11(12)6-13-14/h2-6,8H,7H2,1H3.
What are the key properties of 4-iodo-1-[(4-methylphenyl)methyl]pyrazole?
4-iodo-1-[(4-methylphenyl)methyl]pyrazole has a molecular weight of 298.13 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[(4-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 15942918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).