5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline

C13H16N4O3 — CID 115657029

IUPAC5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCCn2cccn2)c1
InChIInChI=1S/C13H16N4O3/c1-20-11-4-5-13(17(18)19)12(10-11)14-6-2-8-16-9-3-7-15-16/h3-5,7,9-10,14H,2,6,8H2,1H3
InChIKeyDQWFFPPIKYEARL-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.30
Rot. Bonds7

About 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline

5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline (PubChem CID 115657029) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline.

Molecular Properties

Compound Name5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline
PubChem CID115657029
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCCn2cccn2)c1
InChIInChI=1S/C13H16N4O3/c1-20-11-4-5-13(17(18)19)12(10-11)14-6-2-8-16-9-3-7-15-16/h3-5,7,9-10,14H,2,6,8H2,1H3
InChIKeyDQWFFPPIKYEARL-UHFFFAOYSA-N
XLogP2.30
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-methyl-3-nitro-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 115714662
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
3-nitro-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 112684451
3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 91643459
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline?
The IUPAC name of 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline (CID 115657029) is 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline.
What is the SMILES notation for 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline?
The canonical SMILES for 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline is COc1ccc([N+](=O)[O-])c(NCCCn2cccn2)c1.
What is the InChIKey of 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline?
The InChIKey is DQWFFPPIKYEARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-20-11-4-5-13(17(18)19)12(10-11)14-6-2-8-16-9-3-7-15-16/h3-5,7,9-10,14H,2,6,8H2,1H3.
What are the key properties of 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline?
5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline has a molecular weight of 276.30 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline is sourced from PubChem (CID 115657029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).