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

C31H22F4N8O9S — CID 157414415

IUPAC5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)O)cnn12.O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)O)n2nccc2n1
InChIInChI=1S/C16H12F2N4O6S.C15H10F2N4O3/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;16-9-2-1-8(5-10(9)17)7-18-14(22)11-6-12(15(23)24)21-13(20-11)3-4-19-21/h2-5,7H,6H2,1H3,(H,19,23)(H,25,26,27);1-6H,7H2,(H,18,22)(H,23,24)
InChIKeyBORCOUXELJETPW-UHFFFAOYSA-N
MW758.62 g/mol
LogP2.61
Rot. Bonds9

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

5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 157414415) has the molecular formula C31H22F4N8O9S and a molecular weight of 758.62 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID157414415
Molecular FormulaC31H22F4N8O9S
Molecular Weight758.62 g/mol
Exact Mass758.12
IUPAC Name5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)O)cnn12.O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)O)n2nccc2n1
InChIInChI=1S/C16H12F2N4O6S.C15H10F2N4O3/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;16-9-2-1-8(5-10(9)17)7-18-14(22)11-6-12(15(23)24)21-13(20-11)3-4-19-21/h2-5,7H,6H2,1H3,(H,19,23)(H,25,26,27);1-6H,7H2,(H,18,22)(H,23,24)
InChIKeyBORCOUXELJETPW-UHFFFAOYSA-N
XLogP2.61
TPSA236.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.62
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 25057946
5-[(3,4-Difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 58916604
Methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 58916611
5-(3,4-Difluoro-benzylcarbamoyl)-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid methyl ester
CID 58916650
5-[(3,4-Difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
CID 58916678
5-[(3,4-Difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 58916679
Methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 59460769
Methyl 7-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59461839
3-[(2-Chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 59461898
Methyl 7-[(3,4-difluorophenyl)methylcarbamoyl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59462769
Methyl 6-fluoro-5-[(4-fluoro-3-iodophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 70295554
3-[Chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 87636387

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 157414415) is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is COC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(S(=O)(=O)O)cnn12.O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)O)n2nccc2n1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is BORCOUXELJETPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O6S.C15H10F2N4O3/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;16-9-2-1-8(5-10(9)17)7-18-14(22)11-6-12(15(23)24)21-13(20-11)3-4-19-21/h2-5,7H,6H2,1H3,(H,19,23)(H,25,26,27);1-6H,7H2,(H,18,22)(H,23,24).
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]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 758.62 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 13 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;5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 157414415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).