[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate

C20H27F2N3O2 — CID 44589662

IUPAC[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(C)C)cc1C(C)C)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H27F2N3O2/c1-6-15(11-25-19(13(4)5)10-18(24-25)12(2)3)27-20(26)23-17-8-7-14(21)9-16(17)22/h7-10,12-13,15H,6,11H2,1-5H3,(H,23,26)/t15-/m1/s1
InChIKeyHBHXPJRHMKLOFV-OAHLLOKOSA-N
MW379.45 g/mol
LogP5.44
Rot. Bonds7

About [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589662) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589662
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(C)C)cc1C(C)C)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H27F2N3O2/c1-6-15(11-25-19(13(4)5)10-18(24-25)12(2)3)27-20(26)23-17-8-7-14(21)9-16(17)22/h7-10,12-13,15H,6,11H2,1-5H3,(H,23,26)/t15-/m1/s1
InChIKeyHBHXPJRHMKLOFV-OAHLLOKOSA-N
XLogP5.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589662) is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is CC[C@H](Cn1nc(C(C)C)cc1C(C)C)OC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is HBHXPJRHMKLOFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-6-15(11-25-19(13(4)5)10-18(24-25)12(2)3)27-20(26)23-17-8-7-14(21)9-16(17)22/h7-10,12-13,15H,6,11H2,1-5H3,(H,23,26)/t15-/m1/s1.
What are the key properties of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 379.45 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).