1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine

C10H12N4O4S2 — CID 75502353

IUPAC1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine
SMILESCCn1cc(Nc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C10H12N4O4S2/c1-3-13-6-7(5-11-13)12-10-8(14(15)16)4-9(19-10)20(2,17)18/h4-6,12H,3H2,1-2H3
InChIKeyICZFJWWQAGPXHL-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.02
Rot. Bonds5

About 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine

1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine (PubChem CID 75502353) has the molecular formula C10H12N4O4S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine
PubChem CID75502353
Molecular FormulaC10H12N4O4S2
Molecular Weight316.36 g/mol
Exact Mass316.03
IUPAC Name1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine
SMILESCCn1cc(Nc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C10H12N4O4S2/c1-3-13-6-7(5-11-13)12-10-8(14(15)16)4-9(19-10)20(2,17)18/h4-6,12H,3H2,1-2H3
InChIKeyICZFJWWQAGPXHL-UHFFFAOYSA-N
XLogP2.02
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(1-ethylpyrazol-4-yl)-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731051
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
1-ethyl-N-(3-methoxy-4-nitrophenyl)pyrazol-4-amine
CID 63671776
N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133451202
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133444874
N-(2,6-dichloro-4-nitrophenyl)-1-ethylpyrazol-4-amine
CID 104917216
N-(2,6-difluoro-4-nitrophenyl)-1-ethylpyrazol-4-amine
CID 103828470
N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 39836912
6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438375
methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate
CID 114403655
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine?
The IUPAC name of 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine (CID 75502353) is 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine.
What is the SMILES notation for 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine?
The canonical SMILES for 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine is CCn1cc(Nc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine?
The InChIKey is ICZFJWWQAGPXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S2/c1-3-13-6-7(5-11-13)12-10-8(14(15)16)4-9(19-10)20(2,17)18/h4-6,12H,3H2,1-2H3.
What are the key properties of 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine?
1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine has a molecular weight of 316.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine is sourced from PubChem (CID 75502353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).