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

C17H12F2N4O5 — CID 58916679

IUPAC5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)cnn12
InChIInChI=1S/C17H12F2N4O5/c1-28-17(27)13-5-12(22-14-9(16(25)26)7-21-23(13)14)15(24)20-6-8-2-3-10(18)11(19)4-8/h2-5,7H,6H2,1H3,(H,20,24)(H,25,26)
InChIKeyLGURFTNEDIRZLZ-UHFFFAOYSA-N
MW390.30 g/mol
LogP1.42
Rot. Bonds5

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

5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 58916679) has the molecular formula C17H12F2N4O5 and a molecular weight of 390.30 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID58916679
Molecular FormulaC17H12F2N4O5
Molecular Weight390.30 g/mol
Exact Mass390.08
IUPAC Name5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)cnn12
InChIInChI=1S/C17H12F2N4O5/c1-28-17(27)13-5-12(22-14-9(16(25)26)7-21-23(13)14)15(24)20-6-8-2-3-10(18)11(19)4-8/h2-5,7H,6H2,1H3,(H,20,24)(H,25,26)
InChIKeyLGURFTNEDIRZLZ-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]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 58916679) is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is COC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)cnn12.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LGURFTNEDIRZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O5/c1-28-17(27)13-5-12(22-14-9(16(25)26)7-21-23(13)14)15(24)20-6-8-2-3-10(18)11(19)4-8/h2-5,7H,6H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-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]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 58916679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).