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

C19H18N4O4 — CID 4776757

IUPACN-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C19H18N4O4/c1-13-7-8-15(14(2)11-13)20-19(24)16-9-10-22(21-16)12-27-18-6-4-3-5-17(18)23(25)26/h3-11H,12H2,1-2H3,(H,20,24)
InChIKeyNHORYFGXHFZMBE-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.70
Rot. Bonds6

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

N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 4776757) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID4776757
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C19H18N4O4/c1-13-7-8-15(14(2)11-13)20-19(24)16-9-10-22(21-16)12-27-18-6-4-3-5-17(18)23(25)26/h3-11H,12H2,1-2H3,(H,20,24)
InChIKeyNHORYFGXHFZMBE-UHFFFAOYSA-N
XLogP3.70
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.70
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-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274011
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19270157
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19338090
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(5-methyl-2-nitrophenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618722
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274179

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 4776757) is N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is NHORYFGXHFZMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-13-7-8-15(14(2)11-13)20-19(24)16-9-10-22(21-16)12-27-18-6-4-3-5-17(18)23(25)26/h3-11H,12H2,1-2H3,(H,20,24).
What are the key properties of N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4776757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).