5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C17H12F2N4O5 — CID 58916604

IUPAC5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)O)n2n1
InChIInChI=1S/C17H12F2N4O5/c1-28-17(27)12-6-14-21-11(5-13(16(25)26)23(14)22-12)15(24)20-7-8-2-3-9(18)10(19)4-8/h2-6H,7H2,1H3,(H,20,24)(H,25,26)
InChIKeyJJURUCNOUJNDBY-UHFFFAOYSA-N
MW390.30 g/mol
LogP1.42
Rot. Bonds5

About 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 58916604) has the molecular formula C17H12F2N4O5 and a molecular weight of 390.30 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID58916604
Molecular FormulaC17H12F2N4O5
Molecular Weight390.30 g/mol
Exact Mass390.08
IUPAC Name5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)O)n2n1
InChIInChI=1S/C17H12F2N4O5/c1-28-17(27)12-6-14-21-11(5-13(16(25)26)23(14)22-12)15(24)20-7-8-2-3-9(18)10(19)4-8/h2-6H,7H2,1H3,(H,20,24)(H,25,26)
InChIKeyJJURUCNOUJNDBY-UHFFFAOYSA-N
XLogP1.42
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 58916604) is 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is COC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)O)n2n1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is JJURUCNOUJNDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O5/c1-28-17(27)12-6-14-21-11(5-13(16(25)26)23(14)22-12)15(24)20-7-8-2-3-9(18)10(19)4-8/h2-6H,7H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 390.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 58916604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).