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

C14H20N4O2S — CID 66016189

IUPAC3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
SMILESCCCC(Nc1c([N+](=O)[O-])c(CC)nn1C)c1cccs1
InChIInChI=1S/C14H20N4O2S/c1-4-7-11(12-8-6-9-21-12)15-14-13(18(19)20)10(5-2)16-17(14)3/h6,8-9,11,15H,4-5,7H2,1-3H3
InChIKeyOIPPHVGGUHLKGN-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.91
Rot. Bonds7

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

3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine (PubChem CID 66016189) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
PubChem CID66016189
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
SMILESCCCC(Nc1c([N+](=O)[O-])c(CC)nn1C)c1cccs1
InChIInChI=1S/C14H20N4O2S/c1-4-7-11(12-8-6-9-21-12)15-14-13(18(19)20)10(5-2)16-17(14)3/h6,8-9,11,15H,4-5,7H2,1-3H3
InChIKeyOIPPHVGGUHLKGN-UHFFFAOYSA-N
XLogP3.91
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.91
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

3-ethyl-1-methyl-5-N-(1-thiophen-2-ylbutyl)pyrazole-4,5-diamine
CID 66014606
1-ethyl-3-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
CID 66010845
3-ethyl-1-methyl-N-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-4-nitropyrazol-5-amine
CID 133441446
3-ethyl-1-methyl-4-nitro-N-(1-phenylpropan-2-yl)pyrazol-5-amine
CID 66016394
3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine
CID 66016186
5,6-diethyl-N-(1-thiophen-2-ylbutyl)-1,2,4-triazin-3-amine
CID 105362540
ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66014588
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
CID 79246133
2,3-dimethyl-5-nitro-N-(1-thiophen-2-ylpropyl)imidazol-4-amine
CID 103554809
4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 114449231
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284409

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine (CID 66016189) is 3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine is CCCC(Nc1c([N+](=O)[O-])c(CC)nn1C)c1cccs1.
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine?
The InChIKey is OIPPHVGGUHLKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-7-11(12-8-6-9-21-12)15-14-13(18(19)20)10(5-2)16-17(14)3/h6,8-9,11,15H,4-5,7H2,1-3H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine?
3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine has a molecular weight of 308.41 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine is sourced from PubChem (CID 66016189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).