4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole

C12H10ClN3O2S — CID 79221598

IUPAC4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC2CSc3ccccc32)cc1Cl
InChIInChI=1S/C12H10ClN3O2S/c13-10-6-15(14-12(10)16(17)18)5-8-7-19-11-4-2-1-3-9(8)11/h1-4,6,8H,5,7H2
InChIKeyZZKNQIOCXLLWQO-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.33
Rot. Bonds3

About 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole

4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole (PubChem CID 79221598) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole
PubChem CID79221598
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC2CSc3ccccc32)cc1Cl
InChIInChI=1S/C12H10ClN3O2S/c13-10-6-15(14-12(10)16(17)18)5-8-7-19-11-4-2-1-3-9(8)11/h1-4,6,8H,5,7H2
InChIKeyZZKNQIOCXLLWQO-UHFFFAOYSA-N
XLogP3.33
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.33
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

4-chloro-3-nitro-1-(4-phenylbutyl)pyrazole
CID 114334396
6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114583850
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine
CID 79226609
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79221343
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-[(3-nitrophenyl)methyl]methanamine
CID 79206156
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)quinazolin-4-one
CID 79343627
4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2,6-dione
CID 79314912

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole?
The IUPAC name of 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole (CID 79221598) is 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole is O=[N+]([O-])c1nn(CC2CSc3ccccc32)cc1Cl.
What is the InChIKey of 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole?
The InChIKey is ZZKNQIOCXLLWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c13-10-6-15(14-12(10)16(17)18)5-8-7-19-11-4-2-1-3-9(8)11/h1-4,6,8H,5,7H2.
What are the key properties of 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole?
4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole has a molecular weight of 295.75 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-nitropyrazole is sourced from PubChem (CID 79221598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).