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

C24H18ClF2N3O2 — CID 58083517

IUPAC1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIInChI=1S/C24H18ClF2N3O2/c25-18-9-10-22(32-15-16-5-2-1-3-6-16)17(13-18)14-30-12-11-21(29-30)24(31)28-23-19(26)7-4-8-20(23)27/h1-13H,14-15H2,(H,28,31)
InChIKeyVHYJQKGKFDJBJS-UHFFFAOYSA-N
MW453.88 g/mol
LogP5.69
Rot. Bonds7

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

1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (PubChem CID 58083517) has the molecular formula C24H18ClF2N3O2 and a molecular weight of 453.88 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
PubChem CID58083517
Molecular FormulaC24H18ClF2N3O2
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIInChI=1S/C24H18ClF2N3O2/c25-18-9-10-22(32-15-16-5-2-1-3-6-16)17(13-18)14-30-12-11-21(29-30)24(31)28-23-19(26)7-4-8-20(23)27/h1-13H,14-15H2,(H,28,31)
InChIKeyVHYJQKGKFDJBJS-UHFFFAOYSA-N
XLogP5.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.88
LogP ≤ 55.69
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-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (CID 58083517) is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide is O=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCc2ccccc2)n1.
What is the InChIKey of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The InChIKey is VHYJQKGKFDJBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N3O2/c25-18-9-10-22(32-15-16-5-2-1-3-6-16)17(13-18)14-30-12-11-21(29-30)24(31)28-23-19(26)7-4-8-20(23)27/h1-13H,14-15H2,(H,28,31).
What are the key properties of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide has a molecular weight of 453.88 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 58083517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).