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

C14H16BrIN2 — CID 82702243

IUPAC1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole
SMILESCCc1nn(Cc2ccc(Br)cc2)c(CC)c1I
InChIInChI=1S/C14H16BrIN2/c1-3-12-14(16)13(4-2)18(17-12)9-10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyQXEWFAYWPSFCFZ-UHFFFAOYSA-N
MW419.10 g/mol
LogP4.42
Rot. Bonds4

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

1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole (PubChem CID 82702243) has the molecular formula C14H16BrIN2 and a molecular weight of 419.10 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole
PubChem CID82702243
Molecular FormulaC14H16BrIN2
Molecular Weight419.10 g/mol
Exact Mass417.95
IUPAC Name1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole
SMILESCCc1nn(Cc2ccc(Br)cc2)c(CC)c1I
InChIInChI=1S/C14H16BrIN2/c1-3-12-14(16)13(4-2)18(17-12)9-10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyQXEWFAYWPSFCFZ-UHFFFAOYSA-N
XLogP4.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.10
LogP ≤ 54.42
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 1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole (CID 82702243) is 1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole is CCc1nn(Cc2ccc(Br)cc2)c(CC)c1I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole?
The InChIKey is QXEWFAYWPSFCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrIN2/c1-3-12-14(16)13(4-2)18(17-12)9-10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole?
1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole has a molecular weight of 419.10 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole is sourced from PubChem (CID 82702243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).