N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C20H17N7O4 — CID 19274133

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H17N7O4/c28-19(22-20-21-13-26(24-20)12-15-6-2-1-3-7-15)16-10-11-25(23-16)14-31-18-9-5-4-8-17(18)27(29)30/h1-11,13H,12,14H2,(H,22,24,28)
InChIKeyOGJRJYFCONZRAT-UHFFFAOYSA-N
MW419.40 g/mol
LogP2.72
Rot. Bonds8

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

N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274133) has the molecular formula C20H17N7O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19274133
Molecular FormulaC20H17N7O4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H17N7O4/c28-19(22-20-21-13-26(24-20)12-15-6-2-1-3-7-15)16-10-11-25(23-16)14-31-18-9-5-4-8-17(18)27(29)30/h1-11,13H,12,14H2,(H,22,24,28)
InChIKeyOGJRJYFCONZRAT-UHFFFAOYSA-N
XLogP2.72
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274093
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275138
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19392669
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277534
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-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274108
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590
1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19269696

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274133) is N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1ncn(Cc2ccccc2)n1)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is OGJRJYFCONZRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O4/c28-19(22-20-21-13-26(24-20)12-15-6-2-1-3-7-15)16-10-11-25(23-16)14-31-18-9-5-4-8-17(18)27(29)30/h1-11,13H,12,14H2,(H,22,24,28).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).