1-butan-2-yl-4-(3-iodophenyl)pyrazole

C13H15IN2 — CID 79787415

IUPAC1-butan-2-yl-4-(3-iodophenyl)pyrazole
SMILESCCC(C)n1cc(-c2cccc(I)c2)cn1
InChIInChI=1S/C13H15IN2/c1-3-10(2)16-9-12(8-15-16)11-5-4-6-13(14)7-11/h4-10H,3H2,1-2H3
InChIKeyYDGANHVLWYEXGZ-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.13
Rot. Bonds3

About 1-butan-2-yl-4-(3-iodophenyl)pyrazole

1-butan-2-yl-4-(3-iodophenyl)pyrazole (PubChem CID 79787415) has the molecular formula C13H15IN2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 1-butan-2-yl-4-(3-iodophenyl)pyrazole.

Molecular Properties

Compound Name1-butan-2-yl-4-(3-iodophenyl)pyrazole
PubChem CID79787415
Molecular FormulaC13H15IN2
Molecular Weight326.18 g/mol
Exact Mass326.03
IUPAC Name1-butan-2-yl-4-(3-iodophenyl)pyrazole
SMILESCCC(C)n1cc(-c2cccc(I)c2)cn1
InChIInChI=1S/C13H15IN2/c1-3-10(2)16-9-12(8-15-16)11-5-4-6-13(14)7-11/h4-10H,3H2,1-2H3
InChIKeyYDGANHVLWYEXGZ-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.13
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-butan-2-yl-4-(3-iodophenyl)pyrazole?
The IUPAC name of 1-butan-2-yl-4-(3-iodophenyl)pyrazole (CID 79787415) is 1-butan-2-yl-4-(3-iodophenyl)pyrazole.
What is the SMILES notation for 1-butan-2-yl-4-(3-iodophenyl)pyrazole?
The canonical SMILES for 1-butan-2-yl-4-(3-iodophenyl)pyrazole is CCC(C)n1cc(-c2cccc(I)c2)cn1.
What is the InChIKey of 1-butan-2-yl-4-(3-iodophenyl)pyrazole?
The InChIKey is YDGANHVLWYEXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2/c1-3-10(2)16-9-12(8-15-16)11-5-4-6-13(14)7-11/h4-10H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(3-iodophenyl)pyrazole?
1-butan-2-yl-4-(3-iodophenyl)pyrazole has a molecular weight of 326.18 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(3-iodophenyl)pyrazole is sourced from PubChem (CID 79787415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).