[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine

C12H14N4O2 — CID 84761582

IUPAC[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine
SMILESCCn1nc(-c2cccc([N+](=O)[O-])c2)cc1CN
InChIInChI=1S/C12H14N4O2/c1-2-15-11(8-13)7-12(14-15)9-4-3-5-10(6-9)16(17)18/h3-7H,2,8,13H2,1H3
InChIKeySUOQLYUPFRNNST-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.94
Rot. Bonds4

About [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine

[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine (PubChem CID 84761582) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine
PubChem CID84761582
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine
SMILESCCn1nc(-c2cccc([N+](=O)[O-])c2)cc1CN
InChIInChI=1S/C12H14N4O2/c1-2-15-11(8-13)7-12(14-15)9-4-3-5-10(6-9)16(17)18/h3-7H,2,8,13H2,1H3
InChIKeySUOQLYUPFRNNST-UHFFFAOYSA-N
XLogP1.94
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
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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Related Compounds

2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride
CID 82445285
N-[3-[5-(aminomethyl)-1-ethylpyrazol-3-yl]phenyl]acetamide
CID 84761606
[3-(3,4-dimethylphenyl)-1-ethylpyrazol-5-yl]methanamine
CID 84746367
2-[2-(diethylamino)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 7665774
[1-ethyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]methanamine
CID 84761660
2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine
CID 50896469
2-(2-chloroprop-2-enyl)-6-(3-nitrophenyl)pyridazin-3-one
CID 71864720
5-chloro-1-ethyl-3-(4-nitrophenyl)pyrazole
CID 12061634
4-(ethylaminomethyl)-2-methyl-6-(3-nitrophenyl)pyridazin-3-one
CID 82444570
5-(aminomethyl)-3-(3-nitrophenyl)-1H-pyridazin-6-one
CID 82446437
2-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 94744429
5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole
CID 154683142

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine?
The IUPAC name of [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine (CID 84761582) is [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine.
What is the SMILES notation for [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine?
The canonical SMILES for [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine is CCn1nc(-c2cccc([N+](=O)[O-])c2)cc1CN.
What is the InChIKey of [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine?
The InChIKey is SUOQLYUPFRNNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-15-11(8-13)7-12(14-15)9-4-3-5-10(6-9)16(17)18/h3-7H,2,8,13H2,1H3.
What are the key properties of [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine?
[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine has a molecular weight of 246.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine is sourced from PubChem (CID 84761582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).