5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C16H13N3O4 — CID 34179423

IUPAC5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n2nc(C(=O)O)cc2n1
InChIInChI=1S/C16H13N3O4/c1-2-23-16(22)12-8-13(10-6-4-3-5-7-10)19-14(17-12)9-11(18-19)15(20)21/h3-9H,2H2,1H3,(H,20,21)
InChIKeyPMCLSRYZJDOFGO-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.27
Rot. Bonds4

About 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 34179423) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID34179423
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n2nc(C(=O)O)cc2n1
InChIInChI=1S/C16H13N3O4/c1-2-23-16(22)12-8-13(10-6-4-3-5-7-10)19-14(17-12)9-11(18-19)15(20)21/h3-9H,2H2,1H3,(H,20,21)
InChIKeyPMCLSRYZJDOFGO-UHFFFAOYSA-N
XLogP2.27
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877149
ethyl 7-(3,4-difluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 164946423
ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 46900211
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 776256
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
7-(4-methoxyphenyl)-5-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957585
ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 12511238
ethyl 3-phenyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-5-carboxylate
CID 10591570

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 34179423) is 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CCOC(=O)c1cc(-c2ccccc2)n2nc(C(=O)O)cc2n1.
What is the InChIKey of 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is PMCLSRYZJDOFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-23-16(22)12-8-13(10-6-4-3-5-7-10)19-14(17-12)9-11(18-19)15(20)21/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 34179423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).