1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C19H14Cl2F2N4O5 — CID 19269948

IUPAC1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H14Cl2F2N4O5/c20-14-2-1-3-15(21)18(14)32-10-26-5-4-16(25-26)19(28)24-11-6-12(27(29)30)8-13(7-11)31-9-17(22)23/h1-8,17H,9-10H2,(H,24,28)
InChIKeyAMBUGZYYLBMHPQ-UHFFFAOYSA-N
MW487.25 g/mol
LogP5.03
Rot. Bonds9

About 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19269948) has the molecular formula C19H14Cl2F2N4O5 and a molecular weight of 487.25 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide
PubChem CID19269948
Molecular FormulaC19H14Cl2F2N4O5
Molecular Weight487.25 g/mol
Exact Mass486.03
IUPAC Name1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H14Cl2F2N4O5/c20-14-2-1-3-15(21)18(14)32-10-26-5-4-16(25-26)19(28)24-11-6-12(27(29)30)8-13(7-11)31-9-17(22)23/h1-8,17H,9-10H2,(H,24,28)
InChIKeyAMBUGZYYLBMHPQ-UHFFFAOYSA-N
XLogP5.03
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.25
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 999322
N-(3-chloro-4-fluorophenyl)-1-[(2-chlorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 4774056
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(4-nitro-1H-pyrazol-1-yl)acetamide
CID 3430723
1-[(2-chlorophenoxy)methyl]-N-(3,4-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 4774160
1-[(2-chlorophenoxy)methyl]-N-(2,5-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 4774192
N-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 4774251
1-[(2-chlorophenoxy)methyl]-N-(2,4-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 4774804
1-[(2-chlorophenoxy)methyl]-N-(2-fluorophenyl)-1H-pyrazole-3-carboxamide
CID 4774958
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)-1H-pyrazole-3-carboxamide
CID 4865125
1-[(2,6-dichlorophenoxy)methyl]-N-(3,4-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 4865301
1-[(2,6-dichlorophenoxy)methyl]-N-(3-fluorophenyl)-1H-pyrazole-3-carboxamide
CID 4865331

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19269948) is 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide is O=C(Nc1cc(OCC(F)F)cc([N+](=O)[O-])c1)c1ccn(COc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is AMBUGZYYLBMHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F2N4O5/c20-14-2-1-3-15(21)18(14)32-10-26-5-4-16(25-26)19(28)24-11-6-12(27(29)30)8-13(7-11)31-9-17(22)23/h1-8,17H,9-10H2,(H,24,28).
What are the key properties of 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 487.25 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).