methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate

C16H12FN5O4S — CID 166371059

IUPACmethyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nc3c(C#N)cnn23)c(F)c1
InChIInChI=1S/C16H12FN5O4S/c1-9-5-14(22-15(20-9)11(7-18)8-19-22)21-27(24,25)13-4-3-10(6-12(13)17)16(23)26-2/h3-6,8,21H,1-2H3
InChIKeyVDJLIWGNYIASGT-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.64
Rot. Bonds4

About methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate

methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate (PubChem CID 166371059) has the molecular formula C16H12FN5O4S and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate
PubChem CID166371059
Molecular FormulaC16H12FN5O4S
Molecular Weight389.37 g/mol
Exact Mass389.06
IUPAC Namemethyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nc3c(C#N)cnn23)c(F)c1
InChIInChI=1S/C16H12FN5O4S/c1-9-5-14(22-15(20-9)11(7-18)8-19-22)21-27(24,25)13-4-3-10(6-12(13)17)16(23)26-2/h3-6,8,21H,1-2H3
InChIKeyVDJLIWGNYIASGT-UHFFFAOYSA-N
XLogP1.64
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate (CID 166371059) is methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate is COC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nc3c(C#N)cnn23)c(F)c1.
What is the InChIKey of methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate?
The InChIKey is VDJLIWGNYIASGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O4S/c1-9-5-14(22-15(20-9)11(7-18)8-19-22)21-27(24,25)13-4-3-10(6-12(13)17)16(23)26-2/h3-6,8,21H,1-2H3.
What are the key properties of methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate?
methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate has a molecular weight of 389.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyano-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamoyl]-3-fluorobenzoate is sourced from PubChem (CID 166371059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).