1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea

C14H21F3N4O2 — CID 138025214

IUPAC1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea
SMILESCCn1ncc(NC(=O)NCC2(C)CCCCO2)c1C(F)(F)F
InChIInChI=1S/C14H21F3N4O2/c1-3-21-11(14(15,16)17)10(8-19-21)20-12(22)18-9-13(2)6-4-5-7-23-13/h8H,3-7,9H2,1-2H3,(H2,18,20,22)
InChIKeyCUQJVGPGTCVBTK-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.00
Rot. Bonds4

About 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea

1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea (PubChem CID 138025214) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea
PubChem CID138025214
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea
SMILESCCn1ncc(NC(=O)NCC2(C)CCCCO2)c1C(F)(F)F
InChIInChI=1S/C14H21F3N4O2/c1-3-21-11(14(15,16)17)10(8-19-21)20-12(22)18-9-13(2)6-4-5-7-23-13/h8H,3-7,9H2,1-2H3,(H2,18,20,22)
InChIKeyCUQJVGPGTCVBTK-UHFFFAOYSA-N
XLogP3.00
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea?
The IUPAC name of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea (CID 138025214) is 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea.
What is the SMILES notation for 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea?
The canonical SMILES for 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea is CCn1ncc(NC(=O)NCC2(C)CCCCO2)c1C(F)(F)F.
What is the InChIKey of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea?
The InChIKey is CUQJVGPGTCVBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-3-21-11(14(15,16)17)10(8-19-21)20-12(22)18-9-13(2)6-4-5-7-23-13/h8H,3-7,9H2,1-2H3,(H2,18,20,22).
What are the key properties of 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea?
1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea has a molecular weight of 334.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea is sourced from PubChem (CID 138025214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).