4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole

C8H5BrClN3O2S — CID 47300989

IUPAC4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2ccc(Cl)s2)cc1Br
InChIInChI=1S/C8H5BrClN3O2S/c9-6-4-12(11-8(6)13(14)15)3-5-1-2-7(10)16-5/h1-2,4H,3H2
InChIKeySJCKHYPRNMQQAL-UHFFFAOYSA-N
MW322.57 g/mol
LogP3.32
Rot. Bonds3

About 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole

4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole (PubChem CID 47300989) has the molecular formula C8H5BrClN3O2S and a molecular weight of 322.57 g/mol. Its IUPAC name is 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole
PubChem CID47300989
Molecular FormulaC8H5BrClN3O2S
Molecular Weight322.57 g/mol
Exact Mass320.90
IUPAC Name4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2ccc(Cl)s2)cc1Br
InChIInChI=1S/C8H5BrClN3O2S/c9-6-4-12(11-8(6)13(14)15)3-5-1-2-7(10)16-5/h1-2,4H,3H2
InChIKeySJCKHYPRNMQQAL-UHFFFAOYSA-N
XLogP3.32
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.57
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole?
The IUPAC name of 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole (CID 47300989) is 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole is O=[N+]([O-])c1nn(Cc2ccc(Cl)s2)cc1Br.
What is the InChIKey of 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole?
The InChIKey is SJCKHYPRNMQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3O2S/c9-6-4-12(11-8(6)13(14)15)3-5-1-2-7(10)16-5/h1-2,4H,3H2.
What are the key properties of 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole?
4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole has a molecular weight of 322.57 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole is sourced from PubChem (CID 47300989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).