2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide

C23H17F2N3O2 — CID 69042599

IUPAC2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(Cc2ccccc2Oc2ccccc2)c1)c1c(F)cccc1F
InChIInChI=1S/C23H17F2N3O2/c24-19-10-6-11-20(25)22(19)23(29)27-17-13-26-28(15-17)14-16-7-4-5-12-21(16)30-18-8-2-1-3-9-18/h1-13,15H,14H2,(H,27,29)
InChIKeyVNSOELRQLGUCOS-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.25
Rot. Bonds6

About 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide

2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 69042599) has the molecular formula C23H17F2N3O2 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID69042599
Molecular FormulaC23H17F2N3O2
Molecular Weight405.40 g/mol
Exact Mass405.13
IUPAC Name2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(Cc2ccccc2Oc2ccccc2)c1)c1c(F)cccc1F
InChIInChI=1S/C23H17F2N3O2/c24-19-10-6-11-20(25)22(19)23(29)27-17-13-26-28(15-17)14-16-7-4-5-12-21(16)30-18-8-2-1-3-9-18/h1-13,15H,14H2,(H,27,29)
InChIKeyVNSOELRQLGUCOS-UHFFFAOYSA-N
XLogP5.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide (CID 69042599) is 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide is O=C(Nc1cnn(Cc2ccccc2Oc2ccccc2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is VNSOELRQLGUCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2/c24-19-10-6-11-20(25)22(19)23(29)27-17-13-26-28(15-17)14-16-7-4-5-12-21(16)30-18-8-2-1-3-9-18/h1-13,15H,14H2,(H,27,29).
What are the key properties of 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide?
2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 405.40 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[1-[(2-phenoxyphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 69042599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).