N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine

C11H14N4O2S — CID 84598530

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine
SMILESCCn1cc(CN(C)c2sccc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H14N4O2S/c1-3-14-8-9(6-12-14)7-13(2)11-10(15(16)17)4-5-18-11/h4-6,8H,3,7H2,1-2H3
InChIKeyGNZOHNSSKNOAKI-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.51
Rot. Bonds5

About N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine

N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine (PubChem CID 84598530) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine
PubChem CID84598530
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine
SMILESCCn1cc(CN(C)c2sccc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H14N4O2S/c1-3-14-8-9(6-12-14)7-13(2)11-10(15(16)17)4-5-18-11/h4-6,8H,3,7H2,1-2H3
InChIKeyGNZOHNSSKNOAKI-UHFFFAOYSA-N
XLogP2.51
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine (CID 84598530) is N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine is CCn1cc(CN(C)c2sccc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine?
The InChIKey is GNZOHNSSKNOAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-3-14-8-9(6-12-14)7-13(2)11-10(15(16)17)4-5-18-11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine?
N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine has a molecular weight of 266.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 84598530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).