4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline

C10H9N5O4 — CID 62195239

IUPAC4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline
SMILESNc1ccc([N+](=O)[O-])cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C10H9N5O4/c11-9-2-1-8(14(16)17)5-7(9)6-13-4-3-10(12-13)15(18)19/h1-5H,6,11H2
InChIKeyHFGWBMSFDWLLKS-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.33
Rot. Bonds4

About 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline

4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline (PubChem CID 62195239) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline
PubChem CID62195239
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline
SMILESNc1ccc([N+](=O)[O-])cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C10H9N5O4/c11-9-2-1-8(14(16)17)5-7(9)6-13-4-3-10(12-13)15(18)19/h1-5H,6,11H2
InChIKeyHFGWBMSFDWLLKS-UHFFFAOYSA-N
XLogP1.33
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928541
3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile
CID 114481367
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
1-(bromomethyl)-3-nitropyrazole
CID 58266069
3-[(2-amino-5-nitrophenyl)methyl]-1,3-thiazol-2-one
CID 55206367
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639196
1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929272
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
4-nitro-2-propylaniline
CID 21492038
2-amino-3-(3-nitropyrazol-1-yl)propanoic acid
CID 64581886

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline?
The IUPAC name of 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline (CID 62195239) is 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline?
The canonical SMILES for 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline is Nc1ccc([N+](=O)[O-])cc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline?
The InChIKey is HFGWBMSFDWLLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c11-9-2-1-8(14(16)17)5-7(9)6-13-4-3-10(12-13)15(18)19/h1-5H,6,11H2.
What are the key properties of 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline?
4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline has a molecular weight of 263.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 62195239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).