3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline

C13H16N4O3 — CID 81342536

IUPAC3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Oc2cc(C)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-7-14-10-5-4-6-11(13(10)17(18)19)20-12-8-9(2)15-16-12/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyZNSCOSQDNJRQAE-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.24
Rot. Bonds6

About 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline

3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline (PubChem CID 81342536) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline
PubChem CID81342536
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline
SMILESCCCNc1cccc(Oc2cc(C)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-7-14-10-5-4-6-11(13(10)17(18)19)20-12-8-9(2)15-16-12/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyZNSCOSQDNJRQAE-UHFFFAOYSA-N
XLogP3.24
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline?
The IUPAC name of 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline (CID 81342536) is 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline.
What is the SMILES notation for 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline?
The canonical SMILES for 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline is CCCNc1cccc(Oc2cc(C)[nH]n2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline?
The InChIKey is ZNSCOSQDNJRQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-7-14-10-5-4-6-11(13(10)17(18)19)20-12-8-9(2)15-16-12/h4-6,8,14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline?
3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline has a molecular weight of 276.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline is sourced from PubChem (CID 81342536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).