N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide

C21H20ClF2N3O2 — CID 56967348

IUPACN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide
SMILESCC(C)COc1ccc(Cl)cc1Cn1cc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C21H20ClF2N3O2/c1-13(2)12-29-19-7-6-15(22)8-14(19)10-27-11-16(9-25-27)26-21(28)20-17(23)4-3-5-18(20)24/h3-9,11,13H,10,12H2,1-2H3,(H,26,28)
InChIKeyAGPLMUVPNGMVOZ-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.15
Rot. Bonds7

About N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide (PubChem CID 56967348) has the molecular formula C21H20ClF2N3O2 and a molecular weight of 419.86 g/mol. Its IUPAC name is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide
PubChem CID56967348
Molecular FormulaC21H20ClF2N3O2
Molecular Weight419.86 g/mol
Exact Mass419.12
IUPAC NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide
SMILESCC(C)COc1ccc(Cl)cc1Cn1cc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C21H20ClF2N3O2/c1-13(2)12-29-19-7-6-15(22)8-14(19)10-27-11-16(9-25-27)26-21(28)20-17(23)4-3-5-18(20)24/h3-9,11,13H,10,12H2,1-2H3,(H,26,28)
InChIKeyAGPLMUVPNGMVOZ-UHFFFAOYSA-N
XLogP5.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide (CID 56967348) is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide is CC(C)COc1ccc(Cl)cc1Cn1cc(NC(=O)c2c(F)cccc2F)cn1.
What is the InChIKey of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
The InChIKey is AGPLMUVPNGMVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2/c1-13(2)12-29-19-7-6-15(22)8-14(19)10-27-11-16(9-25-27)26-21(28)20-17(23)4-3-5-18(20)24/h3-9,11,13H,10,12H2,1-2H3,(H,26,28).
What are the key properties of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide has a molecular weight of 419.86 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-4-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 56967348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).