N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine

C13H16N4O3 — CID 63669987

IUPACN-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
SMILESCOc1cc(Nc2cnn(C(C)C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-9(2)16-8-11(7-14-16)15-10-4-5-12(17(18)19)13(6-10)20-3/h4-9,15H,1-3H3
InChIKeyWGNFXLUKLUBUKI-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.12
Rot. Bonds5

About N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine

N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine (PubChem CID 63669987) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
PubChem CID63669987
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
SMILESCOc1cc(Nc2cnn(C(C)C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-9(2)16-8-11(7-14-16)15-10-4-5-12(17(18)19)13(6-10)20-3/h4-9,15H,1-3H3
InChIKeyWGNFXLUKLUBUKI-UHFFFAOYSA-N
XLogP3.12
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-ethyl-N-(3-methoxy-4-nitrophenyl)pyrazol-4-amine
CID 63671776
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
N-(2,3-difluoro-6-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62904621
N-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 115606693
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
5-methyl-4-nitro-N-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
CID 83269281
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66079345
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
5-nitro-6-[(1-propan-2-ylpyrazol-4-yl)amino]pyridine-3-carbonitrile
CID 103471615
N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66112630
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
1-methyl-N-(3-methyl-4-nitrophenyl)pyrazol-4-amine
CID 43543829

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine (CID 63669987) is N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine is COc1cc(Nc2cnn(C(C)C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
The InChIKey is WGNFXLUKLUBUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(2)16-8-11(7-14-16)15-10-4-5-12(17(18)19)13(6-10)20-3/h4-9,15H,1-3H3.
What are the key properties of N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine?
N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine has a molecular weight of 276.30 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-nitrophenyl)-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 63669987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).