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

C24H24ClF2N3O2 — CID 66725332

IUPAC1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCC2CCCCC2)n1
InChIInChI=1S/C24H24ClF2N3O2/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/h4,7-13,16H,1-3,5-6,14-15H2,(H,28,31)
InChIKeyODNRWKWQJHBGJI-UHFFFAOYSA-N
MW459.92 g/mol
LogP6.07
Rot. Bonds7

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

1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (PubChem CID 66725332) has the molecular formula C24H24ClF2N3O2 and a molecular weight of 459.92 g/mol. Its IUPAC name is 1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
PubChem CID66725332
Molecular FormulaC24H24ClF2N3O2
Molecular Weight459.92 g/mol
Exact Mass459.15
IUPAC Name1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCC2CCCCC2)n1
InChIInChI=1S/C24H24ClF2N3O2/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/h4,7-13,16H,1-3,5-6,14-15H2,(H,28,31)
InChIKeyODNRWKWQJHBGJI-UHFFFAOYSA-N
XLogP6.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 56.07
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-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (CID 66725332) is 1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]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-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The InChIKey is ODNRWKWQJHBGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N3O2/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/h4,7-13,16H,1-3,5-6,14-15H2,(H,28,31).
What are the key properties of 1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
1-[[5-chloro-2-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide has a molecular weight of 459.92 g/mol, XLogP of 6.07, 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-(cyclohexylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 66725332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).