1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea

C22H21F3N6O — CID 162650774

IUPAC1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3c2cnn3C)cc1C
InChIInChI=1S/C22H21F3N6O/c1-13-7-8-15(9-14(13)2)31-16(10-20(29-31)22(23,24)25)11-26-21(32)28-18-5-4-6-19-17(18)12-27-30(19)3/h4-10,12H,11H2,1-3H3,(H2,26,28,32)
InChIKeyHLENWFLYLKSSPU-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.72
Rot. Bonds4

About 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea

1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 162650774) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID162650774
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3c2cnn3C)cc1C
InChIInChI=1S/C22H21F3N6O/c1-13-7-8-15(9-14(13)2)31-16(10-20(29-31)22(23,24)25)11-26-21(32)28-18-5-4-6-19-17(18)12-27-30(19)3/h4-10,12H,11H2,1-3H3,(H2,26,28,32)
InChIKeyHLENWFLYLKSSPU-UHFFFAOYSA-N
XLogP4.72
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea (CID 162650774) is 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is Cc1ccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3c2cnn3C)cc1C.
What is the InChIKey of 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is HLENWFLYLKSSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-13-7-8-15(9-14(13)2)31-16(10-20(29-31)22(23,24)25)11-26-21(32)28-18-5-4-6-19-17(18)12-27-30(19)3/h4-10,12H,11H2,1-3H3,(H2,26,28,32).
What are the key properties of 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 442.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 162650774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).