N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide

C9H8N4O3S — CID 112691284

IUPACN-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide
SMILESCc1cn[nH]c1NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H8N4O3S/c1-5-4-10-12-8(5)11-9(14)6-2-3-7(17-6)13(15)16/h2-4H,1H3,(H2,10,11,12,14)
InChIKeyROKRCCJTQTXQJZ-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.94
Rot. Bonds3

About N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide

N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 112691284) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide
PubChem CID112691284
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC NameN-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide
SMILESCc1cn[nH]c1NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H8N4O3S/c1-5-4-10-12-8(5)11-9(14)6-2-3-7(17-6)13(15)16/h2-4H,1H3,(H2,10,11,12,14)
InChIKeyROKRCCJTQTXQJZ-UHFFFAOYSA-N
XLogP1.94
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
2-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide
CID 104620167
2-chloro-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide
CID 112691406
2-bromo-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 104620185
N-(3-methyl-1,2-oxazol-5-yl)-5-nitrothiophene-2-carboxamide
CID 45284591
ethane;N-(3-hydroxy-4-pyridinyl)-5-nitrothiophene-2-carboxamide
CID 143408110
N-(1-methylpyrazol-3-yl)-5-nitrothiophene-2-carboxamide
CID 16796460
5-nitro-N-(5-propyl-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 112690383
N-(2-methyl-6-propan-2-ylphenyl)-5-nitrothiophene-2-carboxamide
CID 26218909
5-chloro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115629952
4-fluoro-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 112691335
N-(5-amino-1,3,4-thiadiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 114033605

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide (CID 112691284) is N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide is Cc1cn[nH]c1NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is ROKRCCJTQTXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c1-5-4-10-12-8(5)11-9(14)6-2-3-7(17-6)13(15)16/h2-4H,1H3,(H2,10,11,12,14).
What are the key properties of N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide?
N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 252.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1H-pyrazol-5-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 112691284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).