N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C17H10Cl2F2N4O4 — CID 4865125

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccn(C(F)F)n1
InChIInChI=1S/C17H10Cl2F2N4O4/c18-9-1-2-15(13(19)5-9)29-12-7-10(6-11(8-12)25(27)28)22-16(26)14-3-4-24(23-14)17(20)21/h1-8,17H,(H,22,26)
InChIKeyVZQGMJULOCTXOC-UHFFFAOYSA-N
MW443.19 g/mol
LogP5.54
Rot. Bonds6

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 4865125) has the molecular formula C17H10Cl2F2N4O4 and a molecular weight of 443.19 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID4865125
Molecular FormulaC17H10Cl2F2N4O4
Molecular Weight443.19 g/mol
Exact Mass442.00
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccn(C(F)F)n1
InChIInChI=1S/C17H10Cl2F2N4O4/c18-9-1-2-15(13(19)5-9)29-12-7-10(6-11(8-12)25(27)28)22-16(26)14-3-4-24(23-14)17(20)21/h1-8,17H,(H,22,26)
InChIKeyVZQGMJULOCTXOC-UHFFFAOYSA-N
XLogP5.54
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.19
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
2-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-(2,4-dichlorophenoxy)-5-nitrophenyl)acetamide
CID 3099439
US20240043403, Example 20
CID 169088392
US20240043403, Example 26
CID 171362319
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 1767566
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
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
1-[(2,6-dichlorophenoxy)methyl]-N-(3,4-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 4865301

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 4865125) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccn(C(F)F)n1.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is VZQGMJULOCTXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N4O4/c18-9-1-2-15(13(19)5-9)29-12-7-10(6-11(8-12)25(27)28)22-16(26)14-3-4-24(23-14)17(20)21/h1-8,17H,(H,22,26).
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 443.19 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4865125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).