1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine

C13H16N4O3 — CID 63273381

IUPAC1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine
SMILESCOc1ccc(CC(C)n2ncc([N+](=O)[O-])c2N)cc1
InChIInChI=1S/C13H16N4O3/c1-9(7-10-3-5-11(20-2)6-4-10)16-13(14)12(8-15-16)17(18)19/h3-6,8-9H,7,14H2,1-2H3
InChIKeyOKOVUIVXIQWUOX-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.19
Rot. Bonds5

About 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine

1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine (PubChem CID 63273381) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine
PubChem CID63273381
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine
SMILESCOc1ccc(CC(C)n2ncc([N+](=O)[O-])c2N)cc1
InChIInChI=1S/C13H16N4O3/c1-9(7-10-3-5-11(20-2)6-4-10)16-13(14)12(8-15-16)17(18)19/h3-6,8-9H,7,14H2,1-2H3
InChIKeyOKOVUIVXIQWUOX-UHFFFAOYSA-N
XLogP2.19
TPSA96.21 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 ≤ 52.19
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

2-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 150868351
1-methoxy-4-(2-nitrobutyl)benzene
CID 121217488
3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine
CID 90134553
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
CID 87676467
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80832173
1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene
CID 101463215

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine?
The IUPAC name of 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine (CID 63273381) is 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine is COc1ccc(CC(C)n2ncc([N+](=O)[O-])c2N)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine?
The InChIKey is OKOVUIVXIQWUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(7-10-3-5-11(20-2)6-4-10)16-13(14)12(8-15-16)17(18)19/h3-6,8-9H,7,14H2,1-2H3.
What are the key properties of 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine?
1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine has a molecular weight of 276.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)propan-2-yl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 63273381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).