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

C28H23FN6O5 — CID 135410438

IUPAC3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H23FN6O5/c1-16-24(28(37)33-22-8-3-4-9-23(22)40-2)25(17-6-5-7-20(14-17)35(38)39)34-26(31-16)21(15-30-34)27(36)32-19-12-10-18(29)11-13-19/h3-15,25,31H,1-2H3,(H,32,36)(H,33,37)
InChIKeyCWXZKDOSWDVZMA-UHFFFAOYSA-N
MW542.53 g/mol
LogP5.12
Rot. Bonds7

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

3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 135410438) has the molecular formula C28H23FN6O5 and a molecular weight of 542.53 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
PubChem CID135410438
Molecular FormulaC28H23FN6O5
Molecular Weight542.53 g/mol
Exact Mass542.17
IUPAC Name3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H23FN6O5/c1-16-24(28(37)33-22-8-3-4-9-23(22)40-2)25(17-6-5-7-20(14-17)35(38)39)34-26(31-16)21(15-30-34)27(36)32-19-12-10-18(29)11-13-19/h3-15,25,31H,1-2H3,(H,32,36)(H,33,37)
InChIKeyCWXZKDOSWDVZMA-UHFFFAOYSA-N
XLogP5.12
TPSA140.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The IUPAC name of 3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 135410438) is 3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.
What is the SMILES notation for 3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The canonical SMILES for 3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
The InChIKey is CWXZKDOSWDVZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O5/c1-16-24(28(37)33-22-8-3-4-9-23(22)40-2)25(17-6-5-7-20(14-17)35(38)39)34-26(31-16)21(15-30-34)27(36)32-19-12-10-18(29)11-13-19/h3-15,25,31H,1-2H3,(H,32,36)(H,33,37).
What are the key properties of 3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?
3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 542.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 135410438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).