1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea

C12H15F5N4O — CID 172633811

IUPAC1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H15F5N4O/c1-6-8(7-3-11(13,14)4-7)20-21(2)9(6)19-10(22)18-5-12(15,16)17/h7H,3-5H2,1-2H3,(H2,18,19,22)
InChIKeyACJJLUSZTRSBLF-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.93
Rot. Bonds3

About 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 172633811) has the molecular formula C12H15F5N4O and a molecular weight of 326.27 g/mol. Its IUPAC name is 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID172633811
Molecular FormulaC12H15F5N4O
Molecular Weight326.27 g/mol
Exact Mass326.12
IUPAC Name1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H15F5N4O/c1-6-8(7-3-11(13,14)4-7)20-21(2)9(6)19-10(22)18-5-12(15,16)17/h7H,3-5H2,1-2H3,(H2,18,19,22)
InChIKeyACJJLUSZTRSBLF-UHFFFAOYSA-N
XLogP2.93
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-methyl-4-(2-methylpropyl)-1H-pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 53600269
1-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 122133050
N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide
CID 169169267
N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 169169281
2,2-difluoroethyl N-[2-cyclobutyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamate
CID 169169293
2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate
CID 169169301
1-[4-(Azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 169169302
1-[4-Cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
CID 169169307
N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluoroazetidine-1-carboxamide
CID 169169308
N-[5-(3,3-difluorocyclobutyl)-2-[2-(dimethylamino)ethyl]-4-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169310
[2-Tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane
CID 169169338
[2-Tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid
CID 169169339

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 172633811) is 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea is Cc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ACJJLUSZTRSBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5N4O/c1-6-8(7-3-11(13,14)4-7)20-21(2)9(6)19-10(22)18-5-12(15,16)17/h7H,3-5H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 326.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 172633811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).