tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate

C22H24ClF3N4O2 — CID 118085691

IUPACtert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate
SMILESCCC1(n2nc(-c3ccc(F)c(Cl)c3)c(C#N)c2CNC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C22H24ClF3N4O2/c1-5-21(11-22(25,26)12-21)30-17(10-28-19(31)32-20(2,3)4)14(9-27)18(29-30)13-6-7-16(24)15(23)8-13/h6-8H,5,10-12H2,1-4H3,(H,28,31)
InChIKeyMMFSJMRSLDAQPM-UHFFFAOYSA-N
MW468.91 g/mol
LogP5.77
Rot. Bonds5

About tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate

tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate (PubChem CID 118085691) has the molecular formula C22H24ClF3N4O2 and a molecular weight of 468.91 g/mol. Its IUPAC name is tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate
PubChem CID118085691
Molecular FormulaC22H24ClF3N4O2
Molecular Weight468.91 g/mol
Exact Mass468.15
IUPAC Nametert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate
SMILESCCC1(n2nc(-c3ccc(F)c(Cl)c3)c(C#N)c2CNC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C22H24ClF3N4O2/c1-5-21(11-22(25,26)12-21)30-17(10-28-19(31)32-20(2,3)4)14(9-27)18(29-30)13-6-7-16(24)15(23)8-13/h6-8H,5,10-12H2,1-4H3,(H,28,31)
InChIKeyMMFSJMRSLDAQPM-UHFFFAOYSA-N
XLogP5.77
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate (CID 118085691) is tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate is CCC1(n2nc(-c3ccc(F)c(Cl)c3)c(C#N)c2CNC(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate?
The InChIKey is MMFSJMRSLDAQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2/c1-5-21(11-22(25,26)12-21)30-17(10-28-19(31)32-20(2,3)4)14(9-27)18(29-30)13-6-7-16(24)15(23)8-13/h6-8H,5,10-12H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate has a molecular weight of 468.91 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3-chloro-4-fluorophenyl)-4-cyano-2-(1-ethyl-3,3-difluorocyclobutyl)pyrazol-3-yl]methyl]carbamate is sourced from PubChem (CID 118085691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).