3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea

C16H21F5N4O — CID 169169879

IUPAC3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1nn(C)c(C2CC(F)(F)C2)c1C1CCC1
InChIInChI=1S/C16H21F5N4O/c1-24(8-16(19,20)21)14(26)22-13-11(9-4-3-5-9)12(25(2)23-13)10-6-15(17,18)7-10/h9-10H,3-8H2,1-2H3,(H,22,23,26)
InChIKeyRZXPOSKJJAGBBI-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.23
Rot. Bonds4

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

3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 169169879) has the molecular formula C16H21F5N4O and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID169169879
Molecular FormulaC16H21F5N4O
Molecular Weight380.36 g/mol
Exact Mass380.16
IUPAC Name3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1nn(C)c(C2CC(F)(F)C2)c1C1CCC1
InChIInChI=1S/C16H21F5N4O/c1-24(8-16(19,20)21)14(26)22-13-11(9-4-3-5-9)12(25(2)23-13)10-6-15(17,18)7-10/h9-10H,3-8H2,1-2H3,(H,22,23,26)
InChIKeyRZXPOSKJJAGBBI-UHFFFAOYSA-N
XLogP4.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea (CID 169169879) is 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea is CN(CC(F)(F)F)C(=O)Nc1nn(C)c(C2CC(F)(F)C2)c1C1CCC1.
What is the InChIKey of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is RZXPOSKJJAGBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5N4O/c1-24(8-16(19,20)21)14(26)22-13-11(9-4-3-5-9)12(25(2)23-13)10-6-15(17,18)7-10/h9-10H,3-8H2,1-2H3,(H,22,23,26).
What are the key properties of 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 380.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-1-methyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 169169879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).