1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea

C20H25F3N4O — CID 136555016

IUPAC1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea
SMILESCc1cn(C2CCCCC2)nc1NC(=O)NCc1ccccc1CC(F)(F)F
InChIInChI=1S/C20H25F3N4O/c1-14-13-27(17-9-3-2-4-10-17)26-18(14)25-19(28)24-12-16-8-6-5-7-15(16)11-20(21,22)23/h5-8,13,17H,2-4,9-12H2,1H3,(H2,24,25,26,28)
InChIKeyRTQQWXFMGMPLAP-UHFFFAOYSA-N
MW394.44 g/mol
LogP5.12
Rot. Bonds5

About 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea

1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea (PubChem CID 136555016) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea
PubChem CID136555016
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea
SMILESCc1cn(C2CCCCC2)nc1NC(=O)NCc1ccccc1CC(F)(F)F
InChIInChI=1S/C20H25F3N4O/c1-14-13-27(17-9-3-2-4-10-17)26-18(14)25-19(28)24-12-16-8-6-5-7-15(16)11-20(21,22)23/h5-8,13,17H,2-4,9-12H2,1H3,(H2,24,25,26,28)
InChIKeyRTQQWXFMGMPLAP-UHFFFAOYSA-N
XLogP5.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea (CID 136555016) is 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea is Cc1cn(C2CCCCC2)nc1NC(=O)NCc1ccccc1CC(F)(F)F.
What is the InChIKey of 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea?
The InChIKey is RTQQWXFMGMPLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-14-13-27(17-9-3-2-4-10-17)26-18(14)25-19(28)24-12-16-8-6-5-7-15(16)11-20(21,22)23/h5-8,13,17H,2-4,9-12H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea?
1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea has a molecular weight of 394.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-4-methylpyrazol-3-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea is sourced from PubChem (CID 136555016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).