5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole

C12H12ClN3O2S — CID 60796876

IUPAC5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole
SMILESCc1nn(C)c(Cl)c1CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2S/c1-8-9(12(13)15(2)14-8)7-19-11-6-4-3-5-10(11)16(17)18/h3-6H,7H2,1-2H3
InChIKeyUBHFZDQAIWXLRU-UHFFFAOYSA-N
MW297.77 g/mol
LogP3.58
Rot. Bonds4

About 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole

5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole (PubChem CID 60796876) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole
PubChem CID60796876
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole
SMILESCc1nn(C)c(Cl)c1CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2S/c1-8-9(12(13)15(2)14-8)7-19-11-6-4-3-5-10(11)16(17)18/h3-6H,7H2,1-2H3
InChIKeyUBHFZDQAIWXLRU-UHFFFAOYSA-N
XLogP3.58
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 53.58
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 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole?
The IUPAC name of 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole (CID 60796876) is 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole.
What is the SMILES notation for 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole?
The canonical SMILES for 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole is Cc1nn(C)c(Cl)c1CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole?
The InChIKey is UBHFZDQAIWXLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-8-9(12(13)15(2)14-8)7-19-11-6-4-3-5-10(11)16(17)18/h3-6H,7H2,1-2H3.
What are the key properties of 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole?
5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole has a molecular weight of 297.77 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole is sourced from PubChem (CID 60796876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).