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

C17H9ClF5N3O2 — CID 19507080

IUPAC2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C17H9ClF5N3O2/c18-8-3-1-2-4-10(8)28-7-26-9(5-6-24-26)17(27)25-16-14(22)12(20)11(19)13(21)15(16)23/h1-6H,7H2,(H,25,27)
InChIKeyGBUCSXSSHYTDLC-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.52
Rot. Bonds5

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

2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide (PubChem CID 19507080) has the molecular formula C17H9ClF5N3O2 and a molecular weight of 417.72 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
PubChem CID19507080
Molecular FormulaC17H9ClF5N3O2
Molecular Weight417.72 g/mol
Exact Mass417.03
IUPAC Name2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C17H9ClF5N3O2/c18-8-3-1-2-4-10(8)28-7-26-9(5-6-24-26)17(27)25-16-14(22)12(20)11(19)13(21)15(16)23/h1-6H,7H2,(H,25,27)
InChIKeyGBUCSXSSHYTDLC-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

2-[(2-chlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19507070
2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide
CID 19507024
2-[(2-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]pyrazole-3-carboxamide
CID 19507288
N-(5-bromo-2-pyridinyl)-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507012
2-[(2-chlorophenoxy)methyl]-N-(4-ethoxyphenyl)pyrazole-3-carboxamide
CID 19507055
2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
CID 19507003
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507192
2-[(2-chlorophenoxy)methyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]pyrazole-3-carboxamide
CID 19507015
2-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19507277
2-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19507182
2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 19507079
2-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19507208

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide (CID 19507080) is 2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccnn1COc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
The InChIKey is GBUCSXSSHYTDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF5N3O2/c18-8-3-1-2-4-10(8)28-7-26-9(5-6-24-26)17(27)25-16-14(22)12(20)11(19)13(21)15(16)23/h1-6H,7H2,(H,25,27).
What are the key properties of 2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
2-[(2-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 2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19507080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).