N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide

C9H8N4O3S — CID 60508353

IUPACN-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide
SMILESCn1cc(NC(=O)c2csc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C9H8N4O3S/c1-12-4-7(3-10-12)11-9(14)6-2-8(13(15)16)17-5-6/h2-5H,1H3,(H,11,14)
InChIKeyBIJDATLTWWACTQ-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.64
Rot. Bonds3

About N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide

N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide (PubChem CID 60508353) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide
PubChem CID60508353
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC NameN-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide
SMILESCn1cc(NC(=O)c2csc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C9H8N4O3S/c1-12-4-7(3-10-12)11-9(14)6-2-8(13(15)16)17-5-6/h2-5H,1H3,(H,11,14)
InChIKeyBIJDATLTWWACTQ-UHFFFAOYSA-N
XLogP1.64
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.64
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-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide (CID 60508353) is N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide is Cn1cc(NC(=O)c2csc([N+](=O)[O-])c2)cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide?
The InChIKey is BIJDATLTWWACTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c1-12-4-7(3-10-12)11-9(14)6-2-8(13(15)16)17-5-6/h2-5H,1H3,(H,11,14).
What are the key properties of N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide?
N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide has a molecular weight of 252.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 60508353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).