7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C23H19N5O2 — CID 137480972

IUPAC7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1cccc(C)c1-c1c(C)nn2c(Nc3ccc(C#N)cc3)cc(C(=O)O)nc12
InChIInChI=1S/C23H19N5O2/c1-13-5-4-6-14(2)20(13)21-15(3)27-28-19(11-18(23(29)30)26-22(21)28)25-17-9-7-16(12-24)8-10-17/h4-11,25H,1-3H3,(H,29,30)
InChIKeyGYYFFLMYHOXIPH-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.64
Rot. Bonds4

About 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 137480972) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID137480972
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCc1cccc(C)c1-c1c(C)nn2c(Nc3ccc(C#N)cc3)cc(C(=O)O)nc12
InChIInChI=1S/C23H19N5O2/c1-13-5-4-6-14(2)20(13)21-15(3)27-28-19(11-18(23(29)30)26-22(21)28)25-17-9-7-16(12-24)8-10-17/h4-11,25H,1-3H3,(H,29,30)
InChIKeyGYYFFLMYHOXIPH-UHFFFAOYSA-N
XLogP4.64
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481220
3-(2,6-dimethylphenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481122
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
N-(4-cyanophenyl)-6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849269
5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
2-(4-cyanoanilino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336078
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
4-[(3-cyano-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;ethane
CID 143251460
2-methyl-3-(4-methylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 71563419
2-(4-cyanoanilino)-6-[4-(2-cyanoethenyl)-2,6-dimethylanilino]pyrimidine-4-carboxylic acid
CID 74381392
5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide
CID 165103846

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 137480972) is 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1cccc(C)c1-c1c(C)nn2c(Nc3ccc(C#N)cc3)cc(C(=O)O)nc12.
What is the InChIKey of 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is GYYFFLMYHOXIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-13-5-4-6-14(2)20(13)21-15(3)27-28-19(11-18(23(29)30)26-22(21)28)25-17-9-7-16(12-24)8-10-17/h4-11,25H,1-3H3,(H,29,30).
What are the key properties of 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanoanilino)-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 137480972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).