N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide

C11H12N4O3S — CID 46412654

IUPACN-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)n(C)n1
InChIInChI=1S/C11H12N4O3S/c1-6-4-10(14(3)13-6)12-11(16)9-5-8(15(17)18)7(2)19-9/h4-5H,1-3H3,(H,12,16)
InChIKeyLZMHPVRSBNHRFY-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.26
Rot. Bonds3

About N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide

N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 46412654) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID46412654
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC NameN-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)n(C)n1
InChIInChI=1S/C11H12N4O3S/c1-6-4-10(14(3)13-6)12-11(16)9-5-8(15(17)18)7(2)19-9/h4-5H,1-3H3,(H,12,16)
InChIKeyLZMHPVRSBNHRFY-UHFFFAOYSA-N
XLogP2.26
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.26
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-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide (CID 46412654) is N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)n(C)n1.
What is the InChIKey of N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is LZMHPVRSBNHRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-6-4-10(14(3)13-6)12-11(16)9-5-8(15(17)18)7(2)19-9/h4-5H,1-3H3,(H,12,16).
What are the key properties of N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide?
N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 280.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 46412654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).