N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine

C11H12N4O3 — CID 3104740

IUPACN-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
SMILESCOc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O3/c1-7-10(15(16)17)11(14-13-7)12-8-3-5-9(18-2)6-4-8/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyOHAPQWWWLIQUPZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.38
Rot. Bonds4

About N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine

N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine (PubChem CID 3104740) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
PubChem CID3104740
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC NameN-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
SMILESCOc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O3/c1-7-10(15(16)17)11(14-13-7)12-8-3-5-9(18-2)6-4-8/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyOHAPQWWWLIQUPZ-UHFFFAOYSA-N
XLogP2.38
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.38
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 N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine (CID 3104740) is N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine is COc1ccc(Nc2n[nH]c(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
The InChIKey is OHAPQWWWLIQUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7-10(15(16)17)11(14-13-7)12-8-3-5-9(18-2)6-4-8/h3-6H,1-2H3,(H2,12,13,14).
What are the key properties of N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine has a molecular weight of 248.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine is sourced from PubChem (CID 3104740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).