1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide

C17H12Cl2N4O5 — CID 19270109

IUPAC1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H12Cl2N4O5/c18-11-2-1-3-12(19)16(11)28-9-22-7-6-14(21-22)17(25)20-13-5-4-10(23(26)27)8-15(13)24/h1-8,24H,9H2,(H,20,25)
InChIKeyXTVAHIATPIZPAH-UHFFFAOYSA-N
MW423.21 g/mol
LogP4.09
Rot. Bonds6

About 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide

1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19270109) has the molecular formula C17H12Cl2N4O5 and a molecular weight of 423.21 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19270109
Molecular FormulaC17H12Cl2N4O5
Molecular Weight423.21 g/mol
Exact Mass422.02
IUPAC Name1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H12Cl2N4O5/c18-11-2-1-3-12(19)16(11)28-9-22-7-6-14(21-22)17(25)20-13-5-4-10(23(26)27)8-15(13)24/h1-8,24H,9H2,(H,20,25)
InChIKeyXTVAHIATPIZPAH-UHFFFAOYSA-N
XLogP4.09
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,6-dichlorophenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19269901
1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19280428
1-[(2,6-dichlorophenoxy)methyl]-N-(2,4-difluorophenyl)pyrazole-3-carboxamide
CID 35529448
1-[(2,6-dichlorophenoxy)methyl]-N-(2,6-dichlorophenyl)pyrazole-3-carboxamide
CID 19269839
1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide
CID 19270106
1-[(2,6-dichlorophenoxy)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 17021920
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19277942
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19274423
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270068

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide (CID 19270109) is 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccn(COc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is XTVAHIATPIZPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O5/c18-11-2-1-3-12(19)16(11)28-9-22-7-6-14(21-22)17(25)20-13-5-4-10(23(26)27)8-15(13)24/h1-8,24H,9H2,(H,20,25).
What are the key properties of 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide?
1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 423.21 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19270109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).