1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea

C18H27F3N4O — CID 166279818

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea
SMILESCc1c(CN(C)C(=O)NCC23CCC(C(F)(F)F)(CC2)CC3)cnn1C
InChIInChI=1S/C18H27F3N4O/c1-13-14(10-23-25(13)3)11-24(2)15(26)22-12-16-4-7-17(8-5-16,9-6-16)18(19,20)21/h10H,4-9,11-12H2,1-3H3,(H,22,26)
InChIKeyJESVRVNLEJJVAG-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.77
Rot. Bonds4

About 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea

1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea (PubChem CID 166279818) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea
PubChem CID166279818
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea
SMILESCc1c(CN(C)C(=O)NCC23CCC(C(F)(F)F)(CC2)CC3)cnn1C
InChIInChI=1S/C18H27F3N4O/c1-13-14(10-23-25(13)3)11-24(2)15(26)22-12-16-4-7-17(8-5-16,9-6-16)18(19,20)21/h10H,4-9,11-12H2,1-3H3,(H,22,26)
InChIKeyJESVRVNLEJJVAG-UHFFFAOYSA-N
XLogP3.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea (CID 166279818) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea is Cc1c(CN(C)C(=O)NCC23CCC(C(F)(F)F)(CC2)CC3)cnn1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea?
The InChIKey is JESVRVNLEJJVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-13-14(10-23-25(13)3)11-24(2)15(26)22-12-16-4-7-17(8-5-16,9-6-16)18(19,20)21/h10H,4-9,11-12H2,1-3H3,(H,22,26).
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea has a molecular weight of 372.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea is sourced from PubChem (CID 166279818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).