1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea

C21H23F3N4O — CID 24770944

IUPAC1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)Cc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1cnn2C
InChIInChI=1S/C21H23F3N4O/c1-13(2)9-15-10-16(21(22,23)24)8-7-14(15)11-25-20(29)27-18-5-4-6-19-17(18)12-26-28(19)3/h4-8,10,12-13H,9,11H2,1-3H3,(H2,25,27,29)
InChIKeyYJMYLPQFAIGTEW-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.11
Rot. Bonds5

About 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea

1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 24770944) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID24770944
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)Cc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1cnn2C
InChIInChI=1S/C21H23F3N4O/c1-13(2)9-15-10-16(21(22,23)24)8-7-14(15)11-25-20(29)27-18-5-4-6-19-17(18)12-26-28(19)3/h4-8,10,12-13H,9,11H2,1-3H3,(H2,25,27,29)
InChIKeyYJMYLPQFAIGTEW-UHFFFAOYSA-N
XLogP5.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea (CID 24770944) is 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea is CC(C)Cc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1cnn2C.
What is the InChIKey of 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is YJMYLPQFAIGTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-13(2)9-15-10-16(21(22,23)24)8-7-14(15)11-25-20(29)27-18-5-4-6-19-17(18)12-26-28(19)3/h4-8,10,12-13H,9,11H2,1-3H3,(H2,25,27,29).
What are the key properties of 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea?
1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 404.44 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-4-yl)-3-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 24770944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).