1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole

C11H9N3O2S — CID 121223861

IUPAC1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ncc3c2CCS3)cc1
InChIInChI=1S/C11H9N3O2S/c15-14(16)9-3-1-8(2-4-9)13-10-5-6-17-11(10)7-12-13/h1-4,7H,5-6H2
InChIKeyJGNRKOILWUGYEH-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.43
Rot. Bonds2

About 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole

1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole (PubChem CID 121223861) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole
PubChem CID121223861
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ncc3c2CCS3)cc1
InChIInChI=1S/C11H9N3O2S/c15-14(16)9-3-1-8(2-4-9)13-10-5-6-17-11(10)7-12-13/h1-4,7H,5-6H2
InChIKeyJGNRKOILWUGYEH-UHFFFAOYSA-N
XLogP2.43
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
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

5-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 62891440
[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine
CID 54945175
1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine
CID 43209037
3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 70922323
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
1-(4-nitrophenyl)-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole
CID 10267208
N-cyclopropyl-1-(4-nitrophenyl)-5-propylpyrazole-4-carboxamide
CID 83282099
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 170887046
1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
CID 176615836
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
4-chloro-1-(4-nitrophenyl)pyrazole
CID 23036556

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole?
The IUPAC name of 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole (CID 121223861) is 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole?
The canonical SMILES for 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole is O=[N+]([O-])c1ccc(-n2ncc3c2CCS3)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole?
The InChIKey is JGNRKOILWUGYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c15-14(16)9-3-1-8(2-4-9)13-10-5-6-17-11(10)7-12-13/h1-4,7H,5-6H2.
What are the key properties of 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole?
1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole has a molecular weight of 247.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-5,6-dihydrothieno[2,3-d]pyrazole is sourced from PubChem (CID 121223861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).