4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole

C17H19IN2O — CID 79909044

IUPAC4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
SMILESIc1ccc(-c2cnn(C3CCOC4(CCC4)C3)c2)cc1
InChIInChI=1S/C17H19IN2O/c18-15-4-2-13(3-5-15)14-11-19-20(12-14)16-6-9-21-17(10-16)7-1-8-17/h2-5,11-12,16H,1,6-10H2
InChIKeyOCTMXPHRZYWPOZ-UHFFFAOYSA-N
MW394.26 g/mol
LogP4.43
Rot. Bonds2

About 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole

4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole (PubChem CID 79909044) has the molecular formula C17H19IN2O and a molecular weight of 394.26 g/mol. Its IUPAC name is 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole.

Molecular Properties

Compound Name4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
PubChem CID79909044
Molecular FormulaC17H19IN2O
Molecular Weight394.26 g/mol
Exact Mass394.05
IUPAC Name4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
SMILESIc1ccc(-c2cnn(C3CCOC4(CCC4)C3)c2)cc1
InChIInChI=1S/C17H19IN2O/c18-15-4-2-13(3-5-15)14-11-19-20(12-14)16-6-9-21-17(10-16)7-1-8-17/h2-5,11-12,16H,1,6-10H2
InChIKeyOCTMXPHRZYWPOZ-UHFFFAOYSA-N
XLogP4.43
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole
CID 79919589
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
CID 79911649
N-[[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79920806
4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919826
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919453
5-iodo-2-(5-oxaspiro[3.5]nonan-8-yl)pyridazin-3-one
CID 114553457
1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]butan-2-amine
CID 79920068
4-bromo-3-iodo-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79907677
N-[1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]ethyl]propan-1-amine
CID 79919225
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
CID 79893701
1-(3,4-dimethylcyclohexyl)-4-(4-iodophenyl)pyrazole
CID 79785209
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole?
The IUPAC name of 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole (CID 79909044) is 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole.
What is the SMILES notation for 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole?
The canonical SMILES for 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole is Ic1ccc(-c2cnn(C3CCOC4(CCC4)C3)c2)cc1.
What is the InChIKey of 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole?
The InChIKey is OCTMXPHRZYWPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O/c18-15-4-2-13(3-5-15)14-11-19-20(12-14)16-6-9-21-17(10-16)7-1-8-17/h2-5,11-12,16H,1,6-10H2.
What are the key properties of 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole?
4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole has a molecular weight of 394.26 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)pyrazole is sourced from PubChem (CID 79909044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).