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

C10H9N5O4 — CID 55046334

IUPAC2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline
SMILESNc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c11-9-2-1-7(3-10(9)15(18)19)5-13-6-8(4-12-13)14(16)17/h1-4,6H,5,11H2
InChIKeyCAQPXKRMHBNBSN-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.33
Rot. Bonds4

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

2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline (PubChem CID 55046334) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline
PubChem CID55046334
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline
SMILESNc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O4/c11-9-2-1-7(3-10(9)15(18)19)5-13-6-8(4-12-13)14(16)17/h1-4,6H,5,11H2
InChIKeyCAQPXKRMHBNBSN-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-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
2-chloro-4-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 62300486
1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
CID 91823815
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
3-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 167777500
4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole
CID 156599993
1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole
CID 75357814
[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816
1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
CID 43169178
2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 162520181

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline?
The IUPAC name of 2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline (CID 55046334) is 2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline?
The canonical SMILES for 2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline is Nc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline?
The InChIKey is CAQPXKRMHBNBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c11-9-2-1-7(3-10(9)15(18)19)5-13-6-8(4-12-13)14(16)17/h1-4,6H,5,11H2.
What are the key properties of 2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline?
2-nitro-4-[(4-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 2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 55046334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).