1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide

C17H13N5O6 — CID 19273936

IUPAC1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H13N5O6/c23-17(18-12-5-7-13(8-6-12)21(24)25)14-9-10-20(19-14)11-28-16-4-2-1-3-15(16)22(26)27/h1-10H,11H2,(H,18,23)
InChIKeySPLZHIUTNMXZGY-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.99
Rot. Bonds7

About 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide

1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19273936) has the molecular formula C17H13N5O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19273936
Molecular FormulaC17H13N5O6
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Name1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H13N5O6/c23-17(18-12-5-7-13(8-6-12)21(24)25)14-9-10-20(19-14)11-28-16-4-2-1-3-15(16)22(26)27/h1-10H,11H2,(H,18,23)
InChIKeySPLZHIUTNMXZGY-UHFFFAOYSA-N
XLogP2.99
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19273956
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274142
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274179
1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide
CID 19265259

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide (CID 19273936) is 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is SPLZHIUTNMXZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O6/c23-17(18-12-5-7-13(8-6-12)21(24)25)14-9-10-20(19-14)11-28-16-4-2-1-3-15(16)22(26)27/h1-10H,11H2,(H,18,23).
What are the key properties of 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide?
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 383.32 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19273936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).