1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea

C12H20F2N4O — CID 91651710

IUPAC1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea
SMILESCC(C)C(CNC(=O)NCC(F)F)c1ccnn1C
InChIInChI=1S/C12H20F2N4O/c1-8(2)9(10-4-5-17-18(10)3)6-15-12(19)16-7-11(13)14/h4-5,8-9,11H,6-7H2,1-3H3,(H2,15,16,19)
InChIKeyVJUVMMLVIJNSPD-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.72
Rot. Bonds6

About 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea

1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea (PubChem CID 91651710) has the molecular formula C12H20F2N4O and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea
PubChem CID91651710
Molecular FormulaC12H20F2N4O
Molecular Weight274.32 g/mol
Exact Mass274.16
IUPAC Name1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea
SMILESCC(C)C(CNC(=O)NCC(F)F)c1ccnn1C
InChIInChI=1S/C12H20F2N4O/c1-8(2)9(10-4-5-17-18(10)3)6-15-12(19)16-7-11(13)14/h4-5,8-9,11H,6-7H2,1-3H3,(H2,15,16,19)
InChIKeyVJUVMMLVIJNSPD-UHFFFAOYSA-N
XLogP1.72
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea (CID 91651710) is 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea is CC(C)C(CNC(=O)NCC(F)F)c1ccnn1C.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea?
The InChIKey is VJUVMMLVIJNSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O/c1-8(2)9(10-4-5-17-18(10)3)6-15-12(19)16-7-11(13)14/h4-5,8-9,11H,6-7H2,1-3H3,(H2,15,16,19).
What are the key properties of 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea?
1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea has a molecular weight of 274.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea is sourced from PubChem (CID 91651710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).