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

C21H18ClF2N3O2 — CID 66725563

IUPAC1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OC2CCC2)n1
InChIInChI=1S/C21H18ClF2N3O2/c22-14-7-8-19(29-15-3-1-4-15)13(11-14)12-27-10-9-18(26-27)21(28)25-20-16(23)5-2-6-17(20)24/h2,5-11,15H,1,3-4,12H2,(H,25,28)
InChIKeyMXXJVTBTNIIAFM-UHFFFAOYSA-N
MW417.84 g/mol
LogP5.05
Rot. Bonds6

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

1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (PubChem CID 66725563) has the molecular formula C21H18ClF2N3O2 and a molecular weight of 417.84 g/mol. Its IUPAC name is 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
PubChem CID66725563
Molecular FormulaC21H18ClF2N3O2
Molecular Weight417.84 g/mol
Exact Mass417.11
IUPAC Name1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OC2CCC2)n1
InChIInChI=1S/C21H18ClF2N3O2/c22-14-7-8-19(29-15-3-1-4-15)13(11-14)12-27-10-9-18(26-27)21(28)25-20-16(23)5-2-6-17(20)24/h2,5-11,15H,1,3-4,12H2,(H,25,28)
InChIKeyMXXJVTBTNIIAFM-UHFFFAOYSA-N
XLogP5.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
CID 66725523
1-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
CID 66725296
1-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19270311
1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone
CID 58083539
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19274429
1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid
CID 89444476
2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide
CID 58083506
1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19276484
5-cyclopentyloxy-N-(2,6-difluorophenyl)-2-fluoro-4-methoxybenzamide
CID 22145684
1-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19270321
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280091
1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-2-oxo-3H-indole-4-carboxylic acid
CID 89444723

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide (CID 66725563) is 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide is O=C(Nc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OC2CCC2)n1.
What is the InChIKey of 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
The InChIKey is MXXJVTBTNIIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2/c22-14-7-8-19(29-15-3-1-4-15)13(11-14)12-27-10-9-18(26-27)21(28)25-20-16(23)5-2-6-17(20)24/h2,5-11,15H,1,3-4,12H2,(H,25,28).
What are the key properties of 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide?
1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide has a molecular weight of 417.84 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 66725563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).