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

C24H18F2N4O5 — CID 995348

IUPACdimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[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(-c4ccccc4)nc23)c1
InChIInChI=1S/C24H18F2N4O5/c1-34-23(32)14-8-9-15(24(33)35-2)18(10-14)29-22(31)16-12-27-30-19(20(25)26)11-17(28-21(16)30)13-6-4-3-5-7-13/h3-12,20H,1-2H3,(H,29,31)
InChIKeyNLCSECNRMSIKMY-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.16
Rot. Bonds6

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

dimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 995348) has the molecular formula C24H18F2N4O5 and a molecular weight of 480.43 g/mol. Its IUPAC name is dimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID995348
Molecular FormulaC24H18F2N4O5
Molecular Weight480.43 g/mol
Exact Mass480.12
IUPAC Namedimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[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(-c4ccccc4)nc23)c1
InChIInChI=1S/C24H18F2N4O5/c1-34-23(32)14-8-9-15(24(33)35-2)18(10-14)29-22(31)16-12-27-30-19(20(25)26)11-17(28-21(16)30)13-6-4-3-5-7-13/h3-12,20H,1-2H3,(H,29,31)
InChIKeyNLCSECNRMSIKMY-UHFFFAOYSA-N
XLogP4.16
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.16
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-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate (CID 995348) is dimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[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(-c4ccccc4)nc23)c1.
What is the InChIKey of dimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is NLCSECNRMSIKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O5/c1-34-23(32)14-8-9-15(24(33)35-2)18(10-14)29-22(31)16-12-27-30-19(20(25)26)11-17(28-21(16)30)13-6-4-3-5-7-13/h3-12,20H,1-2H3,(H,29,31).
What are the key properties of dimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 480.43 g/mol, XLogP of 4.16, 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-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 995348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).