4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole

C15H17IN2O — CID 79787929

IUPAC4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole
SMILESIc1ccccc1-c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C15H17IN2O/c16-15-4-2-1-3-14(15)13-9-17-18(11-13)10-12-5-7-19-8-6-12/h1-4,9,11-12H,5-8,10H2
InChIKeyOPNYKDSEACCQKN-UHFFFAOYSA-N
MW368.22 g/mol
LogP3.58
Rot. Bonds3

About 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole

4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole (PubChem CID 79787929) has the molecular formula C15H17IN2O and a molecular weight of 368.22 g/mol. Its IUPAC name is 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole
PubChem CID79787929
Molecular FormulaC15H17IN2O
Molecular Weight368.22 g/mol
Exact Mass368.04
IUPAC Name4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole
SMILESIc1ccccc1-c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C15H17IN2O/c16-15-4-2-1-3-14(15)13-9-17-18(11-13)10-12-5-7-19-8-6-12/h1-4,9,11-12H,5-8,10H2
InChIKeyOPNYKDSEACCQKN-UHFFFAOYSA-N
XLogP3.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole?
The IUPAC name of 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole (CID 79787929) is 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole.
What is the SMILES notation for 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole?
The canonical SMILES for 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole is Ic1ccccc1-c1cnn(CC2CCOCC2)c1.
What is the InChIKey of 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole?
The InChIKey is OPNYKDSEACCQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O/c16-15-4-2-1-3-14(15)13-9-17-18(11-13)10-12-5-7-19-8-6-12/h1-4,9,11-12H,5-8,10H2.
What are the key properties of 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole?
4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole has a molecular weight of 368.22 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodophenyl)-1-(oxan-4-ylmethyl)pyrazole is sourced from PubChem (CID 79787929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).