4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole

C8H6BrN3O2S — CID 61059275

IUPAC4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole
SMILESO=[N+]([O-])c1nn(Cc2cccs2)cc1Br
InChIInChI=1S/C8H6BrN3O2S/c9-7-5-11(10-8(7)12(13)14)4-6-2-1-3-15-6/h1-3,5H,4H2
InChIKeyAPPXSMKBUAJQST-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.66
Rot. Bonds3

About 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole

4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole (PubChem CID 61059275) has the molecular formula C8H6BrN3O2S and a molecular weight of 288.13 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole
PubChem CID61059275
Molecular FormulaC8H6BrN3O2S
Molecular Weight288.13 g/mol
Exact Mass286.94
IUPAC Name4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole
SMILESO=[N+]([O-])c1nn(Cc2cccs2)cc1Br
InChIInChI=1S/C8H6BrN3O2S/c9-7-5-11(10-8(7)12(13)14)4-6-2-1-3-15-6/h1-3,5H,4H2
InChIKeyAPPXSMKBUAJQST-UHFFFAOYSA-N
XLogP2.66
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.66
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-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole
CID 47300989
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
CID 2992129
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544708
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
CID 61193654
3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
CID 170878751
2-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]pyridine
CID 47350151
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole
CID 55919944
4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 55039953
4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
CID 61175859
3-nitro-1-(thiophen-2-ylmethyl)pyrrole
CID 14910433

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole (CID 61059275) is 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole is O=[N+]([O-])c1nn(Cc2cccs2)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole?
The InChIKey is APPXSMKBUAJQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2S/c9-7-5-11(10-8(7)12(13)14)4-6-2-1-3-15-6/h1-3,5H,4H2.
What are the key properties of 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole?
4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole has a molecular weight of 288.13 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole is sourced from PubChem (CID 61059275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).