3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C26H24BrN3O3 — CID 15958146

IUPAC3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc2c1Br
InChIInChI=1S/C26H24BrN3O3/c27-22-23(26(31)32)29-30-24(19-9-5-2-6-10-19)21(15-28-25(22)30)18-11-13-20(14-12-18)33-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16H2,(H,31,32)
InChIKeyGTRZSCCKTZSLBG-UHFFFAOYSA-N
MW506.40 g/mol
LogP6.48
Rot. Bonds6

About 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 15958146) has the molecular formula C26H24BrN3O3 and a molecular weight of 506.40 g/mol. Its IUPAC name is 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID15958146
Molecular FormulaC26H24BrN3O3
Molecular Weight506.40 g/mol
Exact Mass505.10
IUPAC Name3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc2c1Br
InChIInChI=1S/C26H24BrN3O3/c27-22-23(26(31)32)29-30-24(19-9-5-2-6-10-19)21(15-28-25(22)30)18-11-13-20(14-12-18)33-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16H2,(H,31,32)
InChIKeyGTRZSCCKTZSLBG-UHFFFAOYSA-N
XLogP6.48
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 15958146) is 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc2c1Br.
What is the InChIKey of 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is GTRZSCCKTZSLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O3/c27-22-23(26(31)32)29-30-24(19-9-5-2-6-10-19)21(15-28-25(22)30)18-11-13-20(14-12-18)33-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16H2,(H,31,32).
What are the key properties of 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 506.40 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 15958146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).