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

C23H15Cl2FN4O5 — CID 19269339

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)cc2)n1
InChIInChI=1S/C23H15Cl2FN4O5/c24-14-1-6-22(20(25)9-14)35-19-11-16(10-17(12-19)30(32)33)27-23(31)21-7-8-29(28-21)13-34-18-4-2-15(26)3-5-18/h1-12H,13H2,(H,27,31)
InChIKeyIIOKVFGTSNSOSJ-UHFFFAOYSA-N
MW517.30 g/mol
LogP6.32
Rot. Bonds8

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

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19269339) has the molecular formula C23H15Cl2FN4O5 and a molecular weight of 517.30 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19269339
Molecular FormulaC23H15Cl2FN4O5
Molecular Weight517.30 g/mol
Exact Mass516.04
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)cc2)n1
InChIInChI=1S/C23H15Cl2FN4O5/c24-14-1-6-22(20(25)9-14)35-19-11-16(10-17(12-19)30(32)33)27-23(31)21-7-8-29(28-21)13-34-18-4-2-15(26)3-5-18/h1-12H,13H2,(H,27,31)
InChIKeyIIOKVFGTSNSOSJ-UHFFFAOYSA-N
XLogP6.32
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.30
LogP ≤ 56.32
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

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-(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
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 N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide (CID 19269339) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1ccn(COc2ccc(F)cc2)n1.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is IIOKVFGTSNSOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN4O5/c24-14-1-6-22(20(25)9-14)35-19-11-16(10-17(12-19)30(32)33)27-23(31)21-7-8-29(28-21)13-34-18-4-2-15(26)3-5-18/h1-12H,13H2,(H,27,31).
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 517.30 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).