3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C23H22N4O2 — CID 137480899

IUPAC3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1cccc(C)c1-c1c(C)nn2c(N(C)c3ccccc3)cc(C(=O)O)nc12
InChIInChI=1S/C23H22N4O2/c1-14-9-8-10-15(2)20(14)21-16(3)25-27-19(13-18(23(28)29)24-22(21)27)26(4)17-11-6-5-7-12-17/h5-13H,1-4H3,(H,28,29)
InChIKeyLRFPSDLMGPCMQP-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.79
Rot. Bonds4

About 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 137480899) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID137480899
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1cccc(C)c1-c1c(C)nn2c(N(C)c3ccccc3)cc(C(=O)O)nc12
InChIInChI=1S/C23H22N4O2/c1-14-9-8-10-15(2)20(14)21-16(3)25-27-19(13-18(23(28)29)24-22(21)27)26(4)17-11-6-5-7-12-17/h5-13H,1-4H3,(H,28,29)
InChIKeyLRFPSDLMGPCMQP-UHFFFAOYSA-N
XLogP4.79
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 137480899) is 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1cccc(C)c1-c1c(C)nn2c(N(C)c3ccccc3)cc(C(=O)O)nc12.
What is the InChIKey of 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is LRFPSDLMGPCMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-14-9-8-10-15(2)20(14)21-16(3)25-27-19(13-18(23(28)29)24-22(21)27)26(4)17-11-6-5-7-12-17/h5-13H,1-4H3,(H,28,29).
What are the key properties of 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 386.46 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-2-methyl-7-(N-methylanilino)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 137480899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).