1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine

C12H16N4O2S — CID 66012775

IUPAC1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCc1cccs1
InChIInChI=1S/C12H16N4O2S/c1-3-15-12(11(16(17)18)9(2)14-15)13-7-6-10-5-4-8-19-10/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyLTAVPGNVYRIYNF-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.84
Rot. Bonds6

About 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine

1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine (PubChem CID 66012775) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
PubChem CID66012775
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCCc1cccs1
InChIInChI=1S/C12H16N4O2S/c1-3-15-12(11(16(17)18)9(2)14-15)13-7-6-10-5-4-8-19-10/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyLTAVPGNVYRIYNF-UHFFFAOYSA-N
XLogP2.84
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.84
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

4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66011621
N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66011658
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
N-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]acetamide
CID 66012195
1-ethyl-3-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
CID 66010845
1-ethyl-3-methyl-N-[(3-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 66011614
1-ethyl-3-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-5-amine
CID 82944468
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355
N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030491
1-ethyl-3-methyl-4-nitro-N-(pyridin-3-ylmethyl)pyrazol-5-amine
CID 66011411
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine?
The IUPAC name of 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine (CID 66012775) is 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine.
What is the SMILES notation for 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine?
The canonical SMILES for 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine is CCn1nc(C)c([N+](=O)[O-])c1NCCc1cccs1.
What is the InChIKey of 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine?
The InChIKey is LTAVPGNVYRIYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-15-12(11(16(17)18)9(2)14-15)13-7-6-10-5-4-8-19-10/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine?
1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine has a molecular weight of 280.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine is sourced from PubChem (CID 66012775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).