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

C16H10F2N4O5 — CID 90695501

IUPAC5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
SMILESO=C(O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)O)n2n1
InChIInChI=1S/C16H10F2N4O5/c17-8-2-1-7(3-9(8)18)6-19-14(23)10-4-12(16(26)27)22-13(20-10)5-11(21-22)15(24)25/h1-5H,6H2,(H,19,23)(H,24,25)(H,26,27)
InChIKeyDLXGTOQAHZSUJU-UHFFFAOYSA-N
MW376.28 g/mol
LogP1.33
Rot. Bonds5

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

5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid (PubChem CID 90695501) has the molecular formula C16H10F2N4O5 and a molecular weight of 376.28 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
PubChem CID90695501
Molecular FormulaC16H10F2N4O5
Molecular Weight376.28 g/mol
Exact Mass376.06
IUPAC Name5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
SMILESO=C(O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)O)n2n1
InChIInChI=1S/C16H10F2N4O5/c17-8-2-1-7(3-9(8)18)6-19-14(23)10-4-12(16(26)27)22-13(20-10)5-11(21-22)15(24)25/h1-5H,6H2,(H,19,23)(H,24,25)(H,26,27)
InChIKeyDLXGTOQAHZSUJU-UHFFFAOYSA-N
XLogP1.33
TPSA133.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid (CID 90695501) is 5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid is O=C(O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)O)n2n1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid?
The InChIKey is DLXGTOQAHZSUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4O5/c17-8-2-1-7(3-9(8)18)6-19-14(23)10-4-12(16(26)27)22-13(20-10)5-11(21-22)15(24)25/h1-5H,6H2,(H,19,23)(H,24,25)(H,26,27).
What are the key properties of 5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid?
5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid has a molecular weight of 376.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid is sourced from PubChem (CID 90695501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).