1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide

C25H20ClF2N3O2 — CID 66725346

IUPAC1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCCc2ccccc2)n1
InChIInChI=1S/C25H20ClF2N3O2/c26-19-9-10-23(33-14-12-17-5-2-1-3-6-17)18(15-19)16-31-13-11-22(30-31)25(32)29-24-20(27)7-4-8-21(24)28/h1-11,13,15H,12,14,16H2,(H,29,32)
InChIKeyYWZJZDBPECTERD-UHFFFAOYSA-N
MW467.90 g/mol
LogP5.74
Rot. Bonds8

About 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide

1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (PubChem CID 66725346) has the molecular formula C25H20ClF2N3O2 and a molecular weight of 467.90 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
PubChem CID66725346
Molecular FormulaC25H20ClF2N3O2
Molecular Weight467.90 g/mol
Exact Mass467.12
IUPAC Name1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCCc2ccccc2)n1
InChIInChI=1S/C25H20ClF2N3O2/c26-19-9-10-23(33-14-12-17-5-2-1-3-6-17)18(15-19)16-31-13-11-22(30-31)25(32)29-24-20(27)7-4-8-21(24)28/h1-11,13,15H,12,14,16H2,(H,29,32)
InChIKeyYWZJZDBPECTERD-UHFFFAOYSA-N
XLogP5.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (CID 66725346) is 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide is O=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCCc2ccccc2)n1.
What is the InChIKey of 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The InChIKey is YWZJZDBPECTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O2/c26-19-9-10-23(33-14-12-17-5-2-1-3-6-17)18(15-19)16-31-13-11-22(30-31)25(32)29-24-20(27)7-4-8-21(24)28/h1-11,13,15H,12,14,16H2,(H,29,32).
What are the key properties of 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide has a molecular weight of 467.90 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 66725346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).