dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate

C25H20F2N4O5 — CID 995532

IUPACdimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c1
InChIInChI=1S/C25H20F2N4O5/c1-13-4-6-14(7-5-13)18-11-20(21(26)27)31-22(29-18)17(12-28-31)23(32)30-19-10-15(24(33)35-2)8-9-16(19)25(34)36-3/h4-12,21H,1-3H3,(H,30,32)
InChIKeyFLESHCSILDTZDX-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.47
Rot. Bonds6

About dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 995532) has the molecular formula C25H20F2N4O5 and a molecular weight of 494.45 g/mol. Its IUPAC name is dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID995532
Molecular FormulaC25H20F2N4O5
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC Namedimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c1
InChIInChI=1S/C25H20F2N4O5/c1-13-4-6-14(7-5-13)18-11-20(21(26)27)31-22(29-18)17(12-28-31)23(32)30-19-10-15(24(33)35-2)8-9-16(19)25(34)36-3/h4-12,21H,1-3H3,(H,30,32)
InChIKeyFLESHCSILDTZDX-UHFFFAOYSA-N
XLogP4.47
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate (CID 995532) is dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c1.
What is the InChIKey of dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is FLESHCSILDTZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O5/c1-13-4-6-14(7-5-13)18-11-20(21(26)27)31-22(29-18)17(12-28-31)23(32)30-19-10-15(24(33)35-2)8-9-16(19)25(34)36-3/h4-12,21H,1-3H3,(H,30,32).
What are the key properties of dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 494.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 995532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).