1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea

C14H23F3N4O2 — CID 84597394

IUPAC1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)NCC(C)(C)O
InChIInChI=1S/C14H23F3N4O2/c1-8(19-12(22)18-6-13(4,5)23)11-9(2)20-21(10(11)3)7-14(15,16)17/h8,23H,6-7H2,1-5H3,(H2,18,19,22)
InChIKeyZDDJJHSAFWBZFW-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.19
Rot. Bonds5

About 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea

1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea (PubChem CID 84597394) has the molecular formula C14H23F3N4O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea.

Molecular Properties

Compound Name1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea
PubChem CID84597394
Molecular FormulaC14H23F3N4O2
Molecular Weight336.36 g/mol
Exact Mass336.18
IUPAC Name1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)NCC(C)(C)O
InChIInChI=1S/C14H23F3N4O2/c1-8(19-12(22)18-6-13(4,5)23)11-9(2)20-21(10(11)3)7-14(15,16)17/h8,23H,6-7H2,1-5H3,(H2,18,19,22)
InChIKeyZDDJJHSAFWBZFW-UHFFFAOYSA-N
XLogP2.19
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea?
The IUPAC name of 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea (CID 84597394) is 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea.
What is the SMILES notation for 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea?
The canonical SMILES for 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea is Cc1nn(CC(F)(F)F)c(C)c1C(C)NC(=O)NCC(C)(C)O.
What is the InChIKey of 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea?
The InChIKey is ZDDJJHSAFWBZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O2/c1-8(19-12(22)18-6-13(4,5)23)11-9(2)20-21(10(11)3)7-14(15,16)17/h8,23H,6-7H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea?
1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea has a molecular weight of 336.36 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 84597394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).