7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C19H18IN3O2 — CID 15958113

IUPAC7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(C3CCCCC3)c(-c3ccc(I)cc3)cnc12
InChIInChI=1S/C19H18IN3O2/c20-14-8-6-12(7-9-14)15-10-21-18-16(19(24)25)11-22-23(18)17(15)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,24,25)
InChIKeyAVILBCDZWBXSEG-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.75
Rot. Bonds3

About 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 15958113) has the molecular formula C19H18IN3O2 and a molecular weight of 447.28 g/mol. Its IUPAC name is 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID15958113
Molecular FormulaC19H18IN3O2
Molecular Weight447.28 g/mol
Exact Mass447.04
IUPAC Name7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(C3CCCCC3)c(-c3ccc(I)cc3)cnc12
InChIInChI=1S/C19H18IN3O2/c20-14-8-6-12(7-9-14)15-10-21-18-16(19(24)25)11-22-23(18)17(15)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,24,25)
InChIKeyAVILBCDZWBXSEG-UHFFFAOYSA-N
XLogP4.75
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
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 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 15958113) is 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c(C3CCCCC3)c(-c3ccc(I)cc3)cnc12.
What is the InChIKey of 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is AVILBCDZWBXSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O2/c20-14-8-6-12(7-9-14)15-10-21-18-16(19(24)25)11-22-23(18)17(15)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,24,25).
What are the key properties of 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 447.28 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 15958113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).