1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole

C16H12ClIN2 — CID 79787414

IUPAC1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole
SMILESClc1cccc(Cn2cc(-c3cccc(I)c3)cn2)c1
InChIInChI=1S/C16H12ClIN2/c17-15-5-1-3-12(7-15)10-20-11-14(9-19-20)13-4-2-6-16(18)8-13/h1-9,11H,10H2
InChIKeyNPRMMWALEZLFID-UHFFFAOYSA-N
MW394.64 g/mol
LogP4.86
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole

1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole (PubChem CID 79787414) has the molecular formula C16H12ClIN2 and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole
PubChem CID79787414
Molecular FormulaC16H12ClIN2
Molecular Weight394.64 g/mol
Exact Mass393.97
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole
SMILESClc1cccc(Cn2cc(-c3cccc(I)c3)cn2)c1
InChIInChI=1S/C16H12ClIN2/c17-15-5-1-3-12(7-15)10-20-11-14(9-19-20)13-4-2-6-16(18)8-13/h1-9,11H,10H2
InChIKeyNPRMMWALEZLFID-UHFFFAOYSA-N
XLogP4.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 54.86
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-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole (CID 79787414) is 1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole is Clc1cccc(Cn2cc(-c3cccc(I)c3)cn2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole?
The InChIKey is NPRMMWALEZLFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClIN2/c17-15-5-1-3-12(7-15)10-20-11-14(9-19-20)13-4-2-6-16(18)8-13/h1-9,11H,10H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole?
1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole has a molecular weight of 394.64 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(3-iodophenyl)pyrazole is sourced from PubChem (CID 79787414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).