dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate

C22H21N3O6S — CID 16723490

IUPACdimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)CC(c1ccccc1)N(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H21N3O6S/c1-30-21(26)19-18-13-17(15-9-5-3-6-10-15)25(14-24(18)23-20(19)22(27)31-2)32(28,29)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyFTJJNPSUCXMZJK-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.40
Rot. Bonds5

About dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate

dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate (PubChem CID 16723490) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate
PubChem CID16723490
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Namedimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)CC(c1ccccc1)N(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H21N3O6S/c1-30-21(26)19-18-13-17(15-9-5-3-6-10-15)25(14-24(18)23-20(19)22(27)31-2)32(28,29)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyFTJJNPSUCXMZJK-UHFFFAOYSA-N
XLogP2.40
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate (CID 16723490) is dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate is COC(=O)c1nn2c(c1C(=O)OC)CC(c1ccccc1)N(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate?
The InChIKey is FTJJNPSUCXMZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-30-21(26)19-18-13-17(15-9-5-3-6-10-15)25(14-24(18)23-20(19)22(27)31-2)32(28,29)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3.
What are the key properties of dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate?
dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate has a molecular weight of 455.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(benzenesulfonyl)-5-phenyl-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2,3-dicarboxylate is sourced from PubChem (CID 16723490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).