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

C20H22F3N3O2 — CID 169169685

IUPAC(3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate
SMILESCn1nc(NC(=O)OCC2CC(F)(F)C2)c(C2CCC2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H22F3N3O2/c1-26-17(14-5-7-15(21)8-6-14)16(13-3-2-4-13)18(25-26)24-19(27)28-11-12-9-20(22,23)10-12/h5-8,12-13H,2-4,9-11H2,1H3,(H,24,25,27)
InChIKeyVVDKAMJOPNECMD-UHFFFAOYSA-N
MW393.41 g/mol
LogP5.09
Rot. Bonds5

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

(3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate (PubChem CID 169169685) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate
PubChem CID169169685
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate
SMILESCn1nc(NC(=O)OCC2CC(F)(F)C2)c(C2CCC2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H22F3N3O2/c1-26-17(14-5-7-15(21)8-6-14)16(13-3-2-4-13)18(25-26)24-19(27)28-11-12-9-20(22,23)10-12/h5-8,12-13H,2-4,9-11H2,1H3,(H,24,25,27)
InChIKeyVVDKAMJOPNECMD-UHFFFAOYSA-N
XLogP5.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate?
The IUPAC name of (3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate (CID 169169685) is (3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for (3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate?
The canonical SMILES for (3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate is Cn1nc(NC(=O)OCC2CC(F)(F)C2)c(C2CCC2)c1-c1ccc(F)cc1.
What is the InChIKey of (3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate?
The InChIKey is VVDKAMJOPNECMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-26-17(14-5-7-15(21)8-6-14)16(13-3-2-4-13)18(25-26)24-19(27)28-11-12-9-20(22,23)10-12/h5-8,12-13H,2-4,9-11H2,1H3,(H,24,25,27).
What are the key properties of (3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate?
(3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate has a molecular weight of 393.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 169169685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).