3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea

C19H18ClF3N4O — CID 141356361

IUPAC3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea
SMILESCc1cc(Cl)c(NC(=O)N(C)c2ccc3c(C)n(C)nc3c2)cc1C(F)(F)F
InChIInChI=1S/C19H18ClF3N4O/c1-10-7-15(20)17(9-14(10)19(21,22)23)24-18(28)26(3)12-5-6-13-11(2)27(4)25-16(13)8-12/h5-9H,1-4H3,(H,24,28)
InChIKeyVGFYTFCPMHSYKE-UHFFFAOYSA-N
MW410.83 g/mol
LogP5.53
Rot. Bonds2

About 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea

3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea (PubChem CID 141356361) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea.

Molecular Properties

Compound Name3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea
PubChem CID141356361
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea
SMILESCc1cc(Cl)c(NC(=O)N(C)c2ccc3c(C)n(C)nc3c2)cc1C(F)(F)F
InChIInChI=1S/C19H18ClF3N4O/c1-10-7-15(20)17(9-14(10)19(21,22)23)24-18(28)26(3)12-5-6-13-11(2)27(4)25-16(13)8-12/h5-9H,1-4H3,(H,24,28)
InChIKeyVGFYTFCPMHSYKE-UHFFFAOYSA-N
XLogP5.53
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.83
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea?
The IUPAC name of 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea (CID 141356361) is 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea.
What is the SMILES notation for 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea?
The canonical SMILES for 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea is Cc1cc(Cl)c(NC(=O)N(C)c2ccc3c(C)n(C)nc3c2)cc1C(F)(F)F.
What is the InChIKey of 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea?
The InChIKey is VGFYTFCPMHSYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c1-10-7-15(20)17(9-14(10)19(21,22)23)24-18(28)26(3)12-5-6-13-11(2)27(4)25-16(13)8-12/h5-9H,1-4H3,(H,24,28).
What are the key properties of 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea?
3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea has a molecular weight of 410.83 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-methyl-5-(trifluoromethyl)phenyl]-1-(2,3-dimethylindazol-6-yl)-1-methylurea is sourced from PubChem (CID 141356361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).