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

C16H12F2N4O6S — CID 58916678

IUPAC5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)O)cnn12
InChIInChI=1S/C16H12F2N4O6S/c1-28-16(24)12-5-11(21-14-13(29(25,26)27)7-20-22(12)14)15(23)19-6-8-2-3-9(17)10(18)4-8/h2-5,7H,6H2,1H3,(H,19,23)(H,25,26,27)
InChIKeyYSDLOHJGMFSVCE-UHFFFAOYSA-N
MW426.36 g/mol
LogP0.97
Rot. Bonds5

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

5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid (PubChem CID 58916678) has the molecular formula C16H12F2N4O6S and a molecular weight of 426.36 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
PubChem CID58916678
Molecular FormulaC16H12F2N4O6S
Molecular Weight426.36 g/mol
Exact Mass426.04
IUPAC Name5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)O)cnn12
InChIInChI=1S/C16H12F2N4O6S/c1-28-16(24)12-5-11(21-14-13(29(25,26)27)7-20-22(12)14)15(23)19-6-8-2-3-9(17)10(18)4-8/h2-5,7H,6H2,1H3,(H,19,23)(H,25,26,27)
InChIKeyYSDLOHJGMFSVCE-UHFFFAOYSA-N
XLogP0.97
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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-sulfonic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid (CID 58916678) is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid is COC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)O)cnn12.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
The InChIKey is YSDLOHJGMFSVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O6S/c1-28-16(24)12-5-11(21-14-13(29(25,26)27)7-20-22(12)14)15(23)19-6-8-2-3-9(17)10(18)4-8/h2-5,7H,6H2,1H3,(H,19,23)(H,25,26,27).
What are the key properties of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid has a molecular weight of 426.36 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid is sourced from PubChem (CID 58916678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).