3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole

C16H17IN4 — CID 79784145

IUPAC3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(Cn2cc(-c3ccccc3I)cn2)n1
InChIInChI=1S/C16H17IN4/c1-12(2)21-8-7-14(19-21)11-20-10-13(9-18-20)15-5-3-4-6-16(15)17/h3-10,12H,11H2,1-2H3
InChIKeyMIPGYRFOVLHANR-UHFFFAOYSA-N
MW392.24 g/mol
LogP3.98
Rot. Bonds4

About 3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole

3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole (PubChem CID 79784145) has the molecular formula C16H17IN4 and a molecular weight of 392.24 g/mol. Its IUPAC name is 3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole
PubChem CID79784145
Molecular FormulaC16H17IN4
Molecular Weight392.24 g/mol
Exact Mass392.05
IUPAC Name3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(Cn2cc(-c3ccccc3I)cn2)n1
InChIInChI=1S/C16H17IN4/c1-12(2)21-8-7-14(19-21)11-20-10-13(9-18-20)15-5-3-4-6-16(15)17/h3-10,12H,11H2,1-2H3
InChIKeyMIPGYRFOVLHANR-UHFFFAOYSA-N
XLogP3.98
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole (CID 79784145) is 3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole is CC(C)n1ccc(Cn2cc(-c3ccccc3I)cn2)n1.
What is the InChIKey of 3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole?
The InChIKey is MIPGYRFOVLHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN4/c1-12(2)21-8-7-14(19-21)11-20-10-13(9-18-20)15-5-3-4-6-16(15)17/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole?
3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole has a molecular weight of 392.24 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-iodophenyl)pyrazol-1-yl]methyl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 79784145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).