methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C17H17N3O5S — CID 88665892

IUPACmethyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Oc2ccccc2C)nn2c(C)cc(C)nc12
InChIInChI=1S/C17H17N3O5S/c1-10-7-5-6-8-13(10)25-26(22,23)16-14(17(21)24-4)15-18-11(2)9-12(3)20(15)19-16/h5-9H,1-4H3
InChIKeyHEGDJFXTAMJLJU-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.21
Rot. Bonds4

About methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate

methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 88665892) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID88665892
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Namemethyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Oc2ccccc2C)nn2c(C)cc(C)nc12
InChIInChI=1S/C17H17N3O5S/c1-10-7-5-6-8-13(10)25-26(22,23)16-14(17(21)24-4)15-18-11(2)9-12(3)20(15)19-16/h5-9H,1-4H3
InChIKeyHEGDJFXTAMJLJU-UHFFFAOYSA-N
XLogP2.21
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 57412729
3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-sulfonyl chloride
CID 15725414
methyl 2-(2-methoxyethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82565414
N-[(2-methoxynaphthalen-1-yl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 75404116
methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58357646
3-[3-(diethylsulfamoyl)-4-methoxyphenyl]-N-(2,6-dimethylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134792
N-[2-(difluoromethoxy)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440692
propan-2-yl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-3-methylbenzoate
CID 14155175
methyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308141
N'-[2-(2,3-dimethylphenoxy)propanoyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbohydrazide
CID 46586439
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
5,7-dimethyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 571797

Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 88665892) is methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1c(S(=O)(=O)Oc2ccccc2C)nn2c(C)cc(C)nc12.
What is the InChIKey of methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HEGDJFXTAMJLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-10-7-5-6-8-13(10)25-26(22,23)16-14(17(21)24-4)15-18-11(2)9-12(3)20(15)19-16/h5-9H,1-4H3.
What are the key properties of methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dimethyl-2-(2-methylphenoxy)sulfonylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 88665892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).