(3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate

C19H19ClF3N3O2 — CID 169169819

IUPAC(3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate
SMILESCn1nc(NC(=O)OC2CC(F)(F)C2)c(C2CCC2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClF3N3O2/c1-26-16(11-5-6-13(20)14(21)7-11)15(10-3-2-4-10)17(25-26)24-18(27)28-12-8-19(22,23)9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H,24,25,27)
InChIKeyZFWYFWBISZOZPJ-UHFFFAOYSA-N
MW413.83 g/mol
LogP5.49
Rot. Bonds4

About (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate

(3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate (PubChem CID 169169819) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate
PubChem CID169169819
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name(3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate
SMILESCn1nc(NC(=O)OC2CC(F)(F)C2)c(C2CCC2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClF3N3O2/c1-26-16(11-5-6-13(20)14(21)7-11)15(10-3-2-4-10)17(25-26)24-18(27)28-12-8-19(22,23)9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H,24,25,27)
InChIKeyZFWYFWBISZOZPJ-UHFFFAOYSA-N
XLogP5.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate?
The IUPAC name of (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate (CID 169169819) is (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate?
The canonical SMILES for (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate is Cn1nc(NC(=O)OC2CC(F)(F)C2)c(C2CCC2)c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate?
The InChIKey is ZFWYFWBISZOZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-26-16(11-5-6-13(20)14(21)7-11)15(10-3-2-4-10)17(25-26)24-18(27)28-12-8-19(22,23)9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H,24,25,27).
What are the key properties of (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate?
(3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate has a molecular weight of 413.83 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) N-[5-(4-chloro-3-fluorophenyl)-4-cyclobutyl-1-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 169169819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).