5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine

C12H14N4O2S — CID 47213598

IUPAC5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCc1nn(C)c(N2CCc3sccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2S/c1-8-11(16(17)18)12(14(2)13-8)15-5-3-10-9(7-15)4-6-19-10/h4,6H,3,5,7H2,1-2H3
InChIKeyXDERMWGAPMSIFL-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.26
Rot. Bonds2

About 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine

5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 47213598) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID47213598
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCc1nn(C)c(N2CCc3sccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2S/c1-8-11(16(17)18)12(14(2)13-8)15-5-3-10-9(7-15)4-6-19-10/h4,6H,3,5,7H2,1-2H3
InChIKeyXDERMWGAPMSIFL-UHFFFAOYSA-N
XLogP2.26
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
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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Related Compounds

5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757196
5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethyl-1-methylpyrazol-4-amine
CID 66014353
(5-chloro-1,3-dimethylpyrazol-4-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30455819
5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 28964338
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-methylbenzonitrile
CID 114016751
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methylpiperazine-1-carboxamide
CID 71848680
(4S)-4-cyclopropyl-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 9322779
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
CID 55832766
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
CID 26040101
5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1,2-thiazol-3-amine
CID 103362170
2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 133455449
2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole
CID 71853089

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 47213598) is 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine is Cc1nn(C)c(N2CCc3sccc3C2)c1[N+](=O)[O-].
What is the InChIKey of 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is XDERMWGAPMSIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-11(16(17)18)12(14(2)13-8)15-5-3-10-9(7-15)4-6-19-10/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 278.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 47213598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).