1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide

C17H9ClF5N3O2 — CID 19276484

IUPAC1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(COc2cccc(Cl)c2)n1
InChIInChI=1S/C17H9ClF5N3O2/c18-8-2-1-3-9(6-8)28-7-26-5-4-10(25-26)17(27)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-6H,7H2,(H,24,27)
InChIKeyMSXSVKLZAZDNEC-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.52
Rot. Bonds5

About 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide

1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide (PubChem CID 19276484) has the molecular formula C17H9ClF5N3O2 and a molecular weight of 417.72 g/mol. Its IUPAC name is 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
PubChem CID19276484
Molecular FormulaC17H9ClF5N3O2
Molecular Weight417.72 g/mol
Exact Mass417.03
IUPAC Name1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(COc2cccc(Cl)c2)n1
InChIInChI=1S/C17H9ClF5N3O2/c18-8-2-1-3-9(6-8)28-7-26-5-4-10(25-26)17(27)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-6H,7H2,(H,24,27)
InChIKeyMSXSVKLZAZDNEC-UHFFFAOYSA-N
XLogP4.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19268693
1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19402158
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19274429
1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017314
methyl 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748828
1-[(3-chlorophenoxy)methyl]-N-(3-methoxypropyl)pyrazole-3-carboxamide
CID 19276667
1-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276584
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19392663
1-[(4-propan-2-ylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19275815
N-(2,6-dichlorophenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269237
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275470
1-[(3-chlorophenoxy)methyl]-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19276507

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide (CID 19276484) is 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(COc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
The InChIKey is MSXSVKLZAZDNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF5N3O2/c18-8-2-1-3-9(6-8)28-7-26-5-4-10(25-26)17(27)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-6H,7H2,(H,24,27).
What are the key properties of 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide has a molecular weight of 417.72 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19276484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).