6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C29H25FN6O4 — CID 135410442

IUPAC6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1
InChIInChI=1S/C29H25FN6O4/c1-16-4-13-24(17(2)14-16)34-29(38)25-18(3)32-27-23(28(37)33-21-9-7-20(30)8-10-21)15-31-35(27)26(25)19-5-11-22(12-6-19)36(39)40/h4-15,26,32H,1-3H3,(H,33,37)(H,34,38)
InChIKeyPUKNPAIYJMMTGC-UHFFFAOYSA-N
MW540.56 g/mol
LogP5.73
Rot. Bonds6

About 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135410442) has the molecular formula C29H25FN6O4 and a molecular weight of 540.56 g/mol. Its IUPAC name is 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135410442
Molecular FormulaC29H25FN6O4
Molecular Weight540.56 g/mol
Exact Mass540.19
IUPAC Name6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1
InChIInChI=1S/C29H25FN6O4/c1-16-4-13-24(17(2)14-16)34-29(38)25-18(3)32-27-23(28(37)33-21-9-7-20(30)8-10-21)15-31-35(27)26(25)19-5-11-22(12-6-19)36(39)40/h4-15,26,32H,1-3H3,(H,33,37)(H,34,38)
InChIKeyPUKNPAIYJMMTGC-UHFFFAOYSA-N
XLogP5.73
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135410442) is 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc([N+](=O)[O-])cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1.
What is the InChIKey of 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is PUKNPAIYJMMTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O4/c1-16-4-13-24(17(2)14-16)34-29(38)25-18(3)32-27-23(28(37)33-21-9-7-20(30)8-10-21)15-31-35(27)26(25)19-5-11-22(12-6-19)36(39)40/h4-15,26,32H,1-3H3,(H,33,37)(H,34,38).
What are the key properties of 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 540.56 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135410442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).