3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole

C16H21IN2 — CID 82702248

IUPAC3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole
SMILESCCc1ccc(Cn2nc(CC)c(I)c2CC)cc1
InChIInChI=1S/C16H21IN2/c1-4-12-7-9-13(10-8-12)11-19-15(6-3)16(17)14(5-2)18-19/h7-10H,4-6,11H2,1-3H3
InChIKeyCIYYTYRKAFLPIF-UHFFFAOYSA-N
MW368.26 g/mol
LogP4.22
Rot. Bonds5

About 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole

3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole (PubChem CID 82702248) has the molecular formula C16H21IN2 and a molecular weight of 368.26 g/mol. Its IUPAC name is 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole.

Molecular Properties

Compound Name3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole
PubChem CID82702248
Molecular FormulaC16H21IN2
Molecular Weight368.26 g/mol
Exact Mass368.07
IUPAC Name3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole
SMILESCCc1ccc(Cn2nc(CC)c(I)c2CC)cc1
InChIInChI=1S/C16H21IN2/c1-4-12-7-9-13(10-8-12)11-19-15(6-3)16(17)14(5-2)18-19/h7-10H,4-6,11H2,1-3H3
InChIKeyCIYYTYRKAFLPIF-UHFFFAOYSA-N
XLogP4.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole?
The IUPAC name of 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole (CID 82702248) is 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole.
What is the SMILES notation for 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole?
The canonical SMILES for 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole is CCc1ccc(Cn2nc(CC)c(I)c2CC)cc1.
What is the InChIKey of 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole?
The InChIKey is CIYYTYRKAFLPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2/c1-4-12-7-9-13(10-8-12)11-19-15(6-3)16(17)14(5-2)18-19/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole?
3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole has a molecular weight of 368.26 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole is sourced from PubChem (CID 82702248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).