N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide

C24H19FN8O5 — CID 41242220

IUPACN-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H19FN8O5/c1-13-8-21(29-24(34)16-9-19(37-2)20(38-3)10-18(16)33(35)36)32(30-13)23-17-11-28-31(22(17)26-12-27-23)15-6-4-14(25)5-7-15/h4-12H,1-3H3,(H,29,34)
InChIKeyXIZWCTDFRVBYRZ-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.63
Rot. Bonds7

About N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide

N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 41242220) has the molecular formula C24H19FN8O5 and a molecular weight of 518.47 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID41242220
Molecular FormulaC24H19FN8O5
Molecular Weight518.47 g/mol
Exact Mass518.15
IUPAC NameN-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H19FN8O5/c1-13-8-21(29-24(34)16-9-19(37-2)20(38-3)10-18(16)33(35)36)32(30-13)23-17-11-28-31(22(17)26-12-27-23)15-6-4-14(25)5-7-15/h4-12H,1-3H3,(H,29,34)
InChIKeyXIZWCTDFRVBYRZ-UHFFFAOYSA-N
XLogP3.63
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide (CID 41242220) is N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(F)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is XIZWCTDFRVBYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN8O5/c1-13-8-21(29-24(34)16-9-19(37-2)20(38-3)10-18(16)33(35)36)32(30-13)23-17-11-28-31(22(17)26-12-27-23)15-6-4-14(25)5-7-15/h4-12H,1-3H3,(H,29,34).
What are the key properties of N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide?
N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 518.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 41242220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).