1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine

C11H14N4O3S — CID 54921261

IUPAC1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine
SMILESCOCCn1cc(NCc2csc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C11H14N4O3S/c1-18-3-2-14-7-10(6-13-14)12-5-9-4-11(15(16)17)19-8-9/h4,6-8,12H,2-3,5H2,1H3
InChIKeyTUETZSVSQSFNQZ-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.11
Rot. Bonds7

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

1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine (PubChem CID 54921261) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine
PubChem CID54921261
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine
SMILESCOCCn1cc(NCc2csc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C11H14N4O3S/c1-18-3-2-14-7-10(6-13-14)12-5-9-4-11(15(16)17)19-8-9/h4,6-8,12H,2-3,5H2,1H3
InChIKeyTUETZSVSQSFNQZ-UHFFFAOYSA-N
XLogP2.11
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine?
The IUPAC name of 1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine (CID 54921261) is 1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine?
The canonical SMILES for 1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine is COCCn1cc(NCc2csc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine?
The InChIKey is TUETZSVSQSFNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-18-3-2-14-7-10(6-13-14)12-5-9-4-11(15(16)17)19-8-9/h4,6-8,12H,2-3,5H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine?
1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine has a molecular weight of 282.32 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine is sourced from PubChem (CID 54921261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).