3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C21H25N3O2 — CID 137481196

IUPAC3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCCc1nn2c(CCC)cc(C(=O)O)nc2c1-c1c(C)cccc1C
InChIInChI=1S/C21H25N3O2/c1-5-8-15-12-17(21(25)26)22-20-19(16(9-6-2)23-24(15)20)18-13(3)10-7-11-14(18)4/h7,10-12H,5-6,8-9H2,1-4H3,(H,25,26)
InChIKeyXSGWANDAVONGSH-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.62
Rot. Bonds6

About 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 137481196) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID137481196
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCCc1nn2c(CCC)cc(C(=O)O)nc2c1-c1c(C)cccc1C
InChIInChI=1S/C21H25N3O2/c1-5-8-15-12-17(21(25)26)22-20-19(16(9-6-2)23-24(15)20)18-13(3)10-7-11-14(18)4/h7,10-12H,5-6,8-9H2,1-4H3,(H,25,26)
InChIKeyXSGWANDAVONGSH-UHFFFAOYSA-N
XLogP4.62
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 137481196) is 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CCCc1nn2c(CCC)cc(C(=O)O)nc2c1-c1c(C)cccc1C.
What is the InChIKey of 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is XSGWANDAVONGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-5-8-15-12-17(21(25)26)22-20-19(16(9-6-2)23-24(15)20)18-13(3)10-7-11-14(18)4/h7,10-12H,5-6,8-9H2,1-4H3,(H,25,26).
What are the key properties of 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-2,7-dipropylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 137481196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).