5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide

C13H11N7O4 — CID 169404108

IUPAC5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cccc(OCn2ccc([N+](=O)[O-])n2)c1
InChIInChI=1S/C13H11N7O4/c14-13(21)12-11(15-18-16-12)8-2-1-3-9(6-8)24-7-19-5-4-10(17-19)20(22)23/h1-6H,7H2,(H2,14,21)(H,15,16,18)
InChIKeyOBOKTWCDKXUIBK-UHFFFAOYSA-N
MW329.28 g/mol
LogP0.71
Rot. Bonds6

About 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide

5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide (PubChem CID 169404108) has the molecular formula C13H11N7O4 and a molecular weight of 329.28 g/mol. Its IUPAC name is 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide
PubChem CID169404108
Molecular FormulaC13H11N7O4
Molecular Weight329.28 g/mol
Exact Mass329.09
IUPAC Name5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cccc(OCn2ccc([N+](=O)[O-])n2)c1
InChIInChI=1S/C13H11N7O4/c14-13(21)12-11(15-18-16-12)8-2-1-3-9(6-8)24-7-19-5-4-10(17-19)20(22)23/h1-6H,7H2,(H2,14,21)(H,15,16,18)
InChIKeyOBOKTWCDKXUIBK-UHFFFAOYSA-N
XLogP0.71
TPSA154.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
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'}

Analyze 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407119
5-[3-[(4-chlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403109
5-[3-(1,3-dioxolan-2-ylmethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169402542
5-[3-(2-piperidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403649
5-[4-(3-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169402846
[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea
CID 168533313
5-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169402978
5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169403259
N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578346
5-[2-[(5-methyl-3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403843
5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404270
5-[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169402462

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide (CID 169404108) is 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1cccc(OCn2ccc([N+](=O)[O-])n2)c1.
What is the InChIKey of 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide?
The InChIKey is OBOKTWCDKXUIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O4/c14-13(21)12-11(15-18-16-12)8-2-1-3-9(6-8)24-7-19-5-4-10(17-19)20(22)23/h1-6H,7H2,(H2,14,21)(H,15,16,18).
What are the key properties of 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide?
5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide has a molecular weight of 329.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).