3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C28H24FN5O2 — CID 135551160

IUPAC3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1
InChIInChI=1S/C28H24FN5O2/c1-17-8-10-19(11-9-17)25-24(28(36)33-21-6-4-3-5-7-21)18(2)31-26-23(16-30-34(25)26)27(35)32-22-14-12-20(29)13-15-22/h3-16,25,31H,1-2H3,(H,32,35)(H,33,36)
InChIKeyHKAUIVHHJOPMAO-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.51
Rot. Bonds5

About 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135551160) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135551160
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC Name3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1
InChIInChI=1S/C28H24FN5O2/c1-17-8-10-19(11-9-17)25-24(28(36)33-21-6-4-3-5-7-21)18(2)31-26-23(16-30-34(25)26)27(35)32-22-14-12-20(29)13-15-22/h3-16,25,31H,1-2H3,(H,32,35)(H,33,36)
InChIKeyHKAUIVHHJOPMAO-UHFFFAOYSA-N
XLogP5.51
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135551160) is 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1.
What is the InChIKey of 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is HKAUIVHHJOPMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O2/c1-17-8-10-19(11-9-17)25-24(28(36)33-21-6-4-3-5-7-21)18(2)31-26-23(16-30-34(25)26)27(35)32-22-14-12-20(29)13-15-22/h3-16,25,31H,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 481.53 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135551160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).