1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

C23H21FN4O — CID 59140616

IUPAC1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(C)nn4C)cc2)c1
InChIInChI=1S/C23H21FN4O/c1-14-7-12-19(24)20(13-14)26-23(29)25-17-10-8-16(9-11-17)18-5-4-6-21-22(18)15(2)27-28(21)3/h4-13H,1-3H3,(H2,25,26,29)
InChIKeyNJEOGCXEHQFGBW-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.64
Rot. Bonds3

About 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 59140616) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID59140616
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(C)nn4C)cc2)c1
InChIInChI=1S/C23H21FN4O/c1-14-7-12-19(24)20(13-14)26-23(29)25-17-10-8-16(9-11-17)18-5-4-6-21-22(18)15(2)27-28(21)3/h4-13H,1-3H3,(H2,25,26,29)
InChIKeyNJEOGCXEHQFGBW-UHFFFAOYSA-N
XLogP5.64
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 59140616) is 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(C)nn4C)cc2)c1.
What is the InChIKey of 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is NJEOGCXEHQFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-14-7-12-19(24)20(13-14)26-23(29)25-17-10-8-16(9-11-17)18-5-4-6-21-22(18)15(2)27-28(21)3/h4-13H,1-3H3,(H2,25,26,29).
What are the key properties of 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 388.45 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dimethylindazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 59140616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).