N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine

C11H14N4O2S — CID 55132988

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(NCc2csc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C11H14N4O2S/c1-8(2)14-6-10(5-13-14)12-4-9-3-11(15(16)17)18-7-9/h3,5-8,12H,4H2,1-2H3
InChIKeyLLDZEACYDUJDEA-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.05
Rot. Bonds5

About N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine

N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine (PubChem CID 55132988) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine
PubChem CID55132988
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(NCc2csc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C11H14N4O2S/c1-8(2)14-6-10(5-13-14)12-4-9-3-11(15(16)17)18-7-9/h3,5-8,12H,4H2,1-2H3
InChIKeyLLDZEACYDUJDEA-UHFFFAOYSA-N
XLogP3.05
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine (CID 55132988) is N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine is CC(C)n1cc(NCc2csc([N+](=O)[O-])c2)cn1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine?
The InChIKey is LLDZEACYDUJDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-8(2)14-6-10(5-13-14)12-4-9-3-11(15(16)17)18-7-9/h3,5-8,12H,4H2,1-2H3.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine?
N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine has a molecular weight of 266.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 55132988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).