methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate

C23H18F2N4O3 — CID 2169012

IUPACmethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12
InChIInChI=1S/C23H18F2N4O3/c1-13-7-9-14(10-8-13)18-11-19(20(24)25)29-21(27-18)16(12-26-29)22(30)28-17-6-4-3-5-15(17)23(31)32-2/h3-12,20H,1-2H3,(H,28,30)
InChIKeyQDHRVPYQLGBAKN-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.68
Rot. Bonds5

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

methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate (PubChem CID 2169012) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate
PubChem CID2169012
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Namemethyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12
InChIInChI=1S/C23H18F2N4O3/c1-13-7-9-14(10-8-13)18-11-19(20(24)25)29-21(27-18)16(12-26-29)22(30)28-17-6-4-3-5-15(17)23(31)32-2/h3-12,20H,1-2H3,(H,28,30)
InChIKeyQDHRVPYQLGBAKN-UHFFFAOYSA-N
XLogP4.68
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate (CID 2169012) is methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12.
What is the InChIKey of methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate?
The InChIKey is QDHRVPYQLGBAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c1-13-7-9-14(10-8-13)18-11-19(20(24)25)29-21(27-18)16(12-26-29)22(30)28-17-6-4-3-5-15(17)23(31)32-2/h3-12,20H,1-2H3,(H,28,30).
What are the key properties of methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate?
methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate has a molecular weight of 436.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 2169012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).