N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide

C22H20ClF2N3O2 — CID 59547985

IUPACN-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2OCC2CCC2)n1)c1c(F)cccc1F
InChIInChI=1S/C22H20ClF2N3O2/c23-16-6-2-9-19(30-13-14-4-1-5-14)15(16)12-28-11-10-20(27-28)26-22(29)21-17(24)7-3-8-18(21)25/h2-3,6-11,14H,1,4-5,12-13H2,(H,26,27,29)
InChIKeyJWZUTRUMHVTUOU-UHFFFAOYSA-N
MW431.87 g/mol
LogP5.29
Rot. Bonds7

About N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide

N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide (PubChem CID 59547985) has the molecular formula C22H20ClF2N3O2 and a molecular weight of 431.87 g/mol. Its IUPAC name is N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide
PubChem CID59547985
Molecular FormulaC22H20ClF2N3O2
Molecular Weight431.87 g/mol
Exact Mass431.12
IUPAC NameN-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2OCC2CCC2)n1)c1c(F)cccc1F
InChIInChI=1S/C22H20ClF2N3O2/c23-16-6-2-9-19(30-13-14-4-1-5-14)15(16)12-28-11-10-20(27-28)26-22(29)21-17(24)7-3-8-18(21)25/h2-3,6-11,14H,1,4-5,12-13H2,(H,26,27,29)
InChIKeyJWZUTRUMHVTUOU-UHFFFAOYSA-N
XLogP5.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-ethoxybenzamide
CID 1246315
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280029
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19285590
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475845
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19285749
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274016
(1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274043
(1R,2R,3R,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716287
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
CID 19407027

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide (CID 59547985) is N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide is O=C(Nc1ccn(Cc2c(Cl)cccc2OCC2CCC2)n1)c1c(F)cccc1F.
What is the InChIKey of N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The InChIKey is JWZUTRUMHVTUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O2/c23-16-6-2-9-19(30-13-14-4-1-5-14)15(16)12-28-11-10-20(27-28)26-22(29)21-17(24)7-3-8-18(21)25/h2-3,6-11,14H,1,4-5,12-13H2,(H,26,27,29).
What are the key properties of N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide has a molecular weight of 431.87 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-chloro-6-(cyclobutylmethoxy)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 59547985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).