4-methyl-1-(3-nitrothiophen-2-yl)pyrazole

C8H7N3O2S — CID 68787041

IUPAC4-methyl-1-(3-nitrothiophen-2-yl)pyrazole
SMILESCc1cnn(-c2sccc2[N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O2S/c1-6-4-9-10(5-6)8-7(11(12)13)2-3-14-8/h2-5H,1H3
InChIKeyBWUMMJKSAGRUHC-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.15
Rot. Bonds2

About 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole

4-methyl-1-(3-nitrothiophen-2-yl)pyrazole (PubChem CID 68787041) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole.

Molecular Properties

Compound Name4-methyl-1-(3-nitrothiophen-2-yl)pyrazole
PubChem CID68787041
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name4-methyl-1-(3-nitrothiophen-2-yl)pyrazole
SMILESCc1cnn(-c2sccc2[N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O2S/c1-6-4-9-10(5-6)8-7(11(12)13)2-3-14-8/h2-5H,1H3
InChIKeyBWUMMJKSAGRUHC-UHFFFAOYSA-N
XLogP2.15
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.15
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

1-(5-Methylthiophen-2-yl)-4-nitropyrazole
CID 132572984
N-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 75514822
1-{5-nitro-2-thienyl}-1H-pyrazole
CID 901424
1-(5-Ethyl-3-nitrothiophen-2-yl)-1H-pyrazole
CID 11127905
1-(3-nitrothiophen-2-yl)-1H-pyrazole
CID 12554486
2-(1H-pyrazol-1-yl)thiophen-3-amine
CID 68781723
2-(4-methyl-1H-pyrazol-1-yl)thiophen-3-amine
CID 68784506
5-Methyl-1-(5-nitrothiophen-2-yl)pyrazole
CID 12778221
N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 54951387
N-[(5-nitrothiophen-3-yl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 55132988
N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 60812094
1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine
CID 60812449

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole?
The IUPAC name of 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole (CID 68787041) is 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole.
What is the SMILES notation for 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole?
The canonical SMILES for 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole is Cc1cnn(-c2sccc2[N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole?
The InChIKey is BWUMMJKSAGRUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-6-4-9-10(5-6)8-7(11(12)13)2-3-14-8/h2-5H,1H3.
What are the key properties of 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole?
4-methyl-1-(3-nitrothiophen-2-yl)pyrazole has a molecular weight of 209.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-nitrothiophen-2-yl)pyrazole is sourced from PubChem (CID 68787041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).