4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine

C25H20FN7O2 — CID 178120522

IUPAC4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine
SMILESCc1cc(-c2cnn(C)c2)cc(-c2nc(-c3ccc([N+](=O)[O-])cc3F)c3nc(C)c(C)nc3n2)c1
InChIInChI=1S/C25H20FN7O2/c1-13-7-16(18-11-27-32(4)12-18)9-17(8-13)24-30-22(20-6-5-19(33(34)35)10-21(20)26)23-25(31-24)29-15(3)14(2)28-23/h5-12H,1-4H3
InChIKeyVKCOLPVWFLBNAU-UHFFFAOYSA-N
MW469.48 g/mol
LogP5.13
Rot. Bonds4

About 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine

4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine (PubChem CID 178120522) has the molecular formula C25H20FN7O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine.

Molecular Properties

Compound Name4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine
PubChem CID178120522
Molecular FormulaC25H20FN7O2
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine
SMILESCc1cc(-c2cnn(C)c2)cc(-c2nc(-c3ccc([N+](=O)[O-])cc3F)c3nc(C)c(C)nc3n2)c1
InChIInChI=1S/C25H20FN7O2/c1-13-7-16(18-11-27-32(4)12-18)9-17(8-13)24-30-22(20-6-5-19(33(34)35)10-21(20)26)23-25(31-24)29-15(3)14(2)28-23/h5-12H,1-4H3
InChIKeyVKCOLPVWFLBNAU-UHFFFAOYSA-N
XLogP5.13
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
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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Related Compounds

4-(2,4-difluoro-3-methylphenyl)-6,7-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pteridine
CID 178120578
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine
CID 178120565
4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine
CID 178120715
4-(3,5-dinitrophenyl)-1-methylpyrazole
CID 121277839
[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
CID 58515578
4-(2-fluoro-4-methylphenyl)-1-methylpyrazole
CID 121373425
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
[3-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
CID 59325579
N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide
CID 172630021
[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396945

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine?
The IUPAC name of 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine (CID 178120522) is 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine.
What is the SMILES notation for 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine?
The canonical SMILES for 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine is Cc1cc(-c2cnn(C)c2)cc(-c2nc(-c3ccc([N+](=O)[O-])cc3F)c3nc(C)c(C)nc3n2)c1.
What is the InChIKey of 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine?
The InChIKey is VKCOLPVWFLBNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2/c1-13-7-16(18-11-27-32(4)12-18)9-17(8-13)24-30-22(20-6-5-19(33(34)35)10-21(20)26)23-25(31-24)29-15(3)14(2)28-23/h5-12H,1-4H3.
What are the key properties of 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine?
4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine has a molecular weight of 469.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine is sourced from PubChem (CID 178120522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).