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

C17H8ClF6N3O2 — CID 19268693

IUPAC1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H8ClF6N3O2/c18-8-5-7(1-2-9(8)19)29-6-27-4-3-10(26-27)17(28)25-16-14(23)12(21)11(20)13(22)15(16)24/h1-5H,6H2,(H,25,28)
InChIKeyWOEYOQRTMDZZFM-UHFFFAOYSA-N
MW435.71 g/mol
LogP4.66
Rot. Bonds5

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

1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide (PubChem CID 19268693) has the molecular formula C17H8ClF6N3O2 and a molecular weight of 435.71 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
PubChem CID19268693
Molecular FormulaC17H8ClF6N3O2
Molecular Weight435.71 g/mol
Exact Mass435.02
IUPAC Name1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H8ClF6N3O2/c18-8-5-7(1-2-9(8)19)29-6-27-4-3-10(26-27)17(28)25-16-14(23)12(21)11(20)13(22)15(16)24/h1-5H,6H2,(H,25,28)
InChIKeyWOEYOQRTMDZZFM-UHFFFAOYSA-N
XLogP4.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 54.66
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-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19276484
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19274429
1-[(4-propan-2-ylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19275815
1-[(3-chloro-4-fluorophenoxy)methyl]-N-pyridin-3-ylpyrazole-3-carboxamide
CID 4774955
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268794
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19268777
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268791
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(1-methylbenzimidazol-2-yl)pyrazole-3-carboxamide
CID 19272608
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19268893
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19268818
N-(2,6-dichlorophenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269237

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide (CID 19268693) is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(COc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
The InChIKey is WOEYOQRTMDZZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6N3O2/c18-8-5-7(1-2-9(8)19)29-6-27-4-3-10(26-27)17(28)25-16-14(23)12(21)11(20)13(22)15(16)24/h1-5H,6H2,(H,25,28).
What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide has a molecular weight of 435.71 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).