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

C18H14Cl2N4O4 — CID 19270157

IUPAC1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N4O4/c1-11-2-4-14(16(8-11)24(26)27)21-18(25)15-6-7-23(22-15)10-28-17-5-3-12(19)9-13(17)20/h2-9H,10H2,1H3,(H,21,25)
InChIKeyROXYOALDCLTQOI-UHFFFAOYSA-N
MW421.24 g/mol
LogP4.70
Rot. Bonds6

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

1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19270157) has the molecular formula C18H14Cl2N4O4 and a molecular weight of 421.24 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19270157
Molecular FormulaC18H14Cl2N4O4
Molecular Weight421.24 g/mol
Exact Mass420.04
IUPAC Name1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N4O4/c1-11-2-4-14(16(8-11)24(26)27)21-18(25)15-6-7-23(22-15)10-28-17-5-3-12(19)9-13(17)20/h2-9H,10H2,1H3,(H,21,25)
InChIKeyROXYOALDCLTQOI-UHFFFAOYSA-N
XLogP4.70
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.70
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

N-(5-chloro-2-methylphenyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270117
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19274423
N-(5-chloro-2-hydroxyphenyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275548
1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19270375
1-[(5-methyl-2-nitrophenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618722
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19274455
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 19277689
N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 17023128
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19277942

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide (CID 19270157) is 1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is ROXYOALDCLTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O4/c1-11-2-4-14(16(8-11)24(26)27)21-18(25)15-6-7-23(22-15)10-28-17-5-3-12(19)9-13(17)20/h2-9H,10H2,1H3,(H,21,25).
What are the key properties of 1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide?
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 421.24 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19270157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).