3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole

C15H19IN2 — CID 82703041

IUPAC3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole
SMILESCCc1nn(Cc2ccccc2C)c(CC)c1I
InChIInChI=1S/C15H19IN2/c1-4-13-15(16)14(5-2)18(17-13)10-12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3
InChIKeyQDSFUSDNBKSHLP-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.97
Rot. Bonds4

About 3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole

3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole (PubChem CID 82703041) has the molecular formula C15H19IN2 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole
PubChem CID82703041
Molecular FormulaC15H19IN2
Molecular Weight354.24 g/mol
Exact Mass354.06
IUPAC Name3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole
SMILESCCc1nn(Cc2ccccc2C)c(CC)c1I
InChIInChI=1S/C15H19IN2/c1-4-13-15(16)14(5-2)18(17-13)10-12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3
InChIKeyQDSFUSDNBKSHLP-UHFFFAOYSA-N
XLogP3.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.97
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-4-iodo-1-[(2-methylphenyl)methyl]pyrazole?
The IUPAC name of 3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole (CID 82703041) is 3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole?
The canonical SMILES for 3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole is CCc1nn(Cc2ccccc2C)c(CC)c1I.
What is the InChIKey of 3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole?
The InChIKey is QDSFUSDNBKSHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2/c1-4-13-15(16)14(5-2)18(17-13)10-12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole?
3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole has a molecular weight of 354.24 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-iodo-1-[(2-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 82703041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).