N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C17H11ClF2N4O4 — CID 19268552

IUPACN-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1ccn(C(F)F)n1
InChIInChI=1S/C17H11ClF2N4O4/c18-10-1-3-13(4-2-10)28-14-8-11(7-12(9-14)24(26)27)21-16(25)15-5-6-23(22-15)17(19)20/h1-9,17H,(H,21,25)
InChIKeyWMKXNWPGLJDNHC-UHFFFAOYSA-N
MW408.75 g/mol
LogP4.88
Rot. Bonds6

About N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268552) has the molecular formula C17H11ClF2N4O4 and a molecular weight of 408.75 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID19268552
Molecular FormulaC17H11ClF2N4O4
Molecular Weight408.75 g/mol
Exact Mass408.04
IUPAC NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1ccn(C(F)F)n1
InChIInChI=1S/C17H11ClF2N4O4/c18-10-1-3-13(4-2-10)28-14-8-11(7-12(9-14)24(26)27)21-16(25)15-5-6-23(22-15)17(19)20/h1-9,17H,(H,21,25)
InChIKeyWMKXNWPGLJDNHC-UHFFFAOYSA-N
XLogP4.88
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 54.88
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-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4576185
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 999322
N-{3-(4-chlorophenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 1000465
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,5-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 4775216
US20240043403, Example 7
CID 170690066
1-(2-Chlorophenyl)-N-(2-fluoro-5-methoxyphenyl)pyrazole-3-carboxamide
CID 99701505
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
N-(3-chloro-4-fluorophenyl)-1-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 4774132
N-(3-chlorophenyl)-1-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 4774146
N-(4-chlorophenyl)-1-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 4774176

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 19268552) is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1ccn(C(F)F)n1.
What is the InChIKey of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is WMKXNWPGLJDNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O4/c18-10-1-3-13(4-2-10)28-14-8-11(7-12(9-14)24(26)27)21-16(25)15-5-6-23(22-15)17(19)20/h1-9,17H,(H,21,25).
What are the key properties of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 408.75 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).