2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline

C16H15ClN4O2S — CID 8006241

IUPAC2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline
SMILESCSc1ccc2cc(Cn3nc(C)c([N+](=O)[O-])c3C)c(Cl)nc2c1
InChIInChI=1S/C16H15ClN4O2S/c1-9-15(21(22)23)10(2)20(19-9)8-12-6-11-4-5-13(24-3)7-14(11)18-16(12)17/h4-7H,8H2,1-3H3
InChIKeyJDXXZDOCHQDQFO-UHFFFAOYSA-N
MW362.84 g/mol
LogP4.38
Rot. Bonds4

About 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline

2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline (PubChem CID 8006241) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline.

Molecular Properties

Compound Name2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline
PubChem CID8006241
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline
SMILESCSc1ccc2cc(Cn3nc(C)c([N+](=O)[O-])c3C)c(Cl)nc2c1
InChIInChI=1S/C16H15ClN4O2S/c1-9-15(21(22)23)10(2)20(19-9)8-12-6-11-4-5-13(24-3)7-14(11)18-16(12)17/h4-7H,8H2,1-3H3
InChIKeyJDXXZDOCHQDQFO-UHFFFAOYSA-N
XLogP4.38
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456
1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-3-propylimidazolidine-2,4,5-trione
CID 8626752
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236
(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063962
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
3-chloro-6-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridazine
CID 104513882
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methylquinazoline
CID 31808029
1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
CID 61226749
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline?
The IUPAC name of 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline (CID 8006241) is 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline.
What is the SMILES notation for 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline?
The canonical SMILES for 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline is CSc1ccc2cc(Cn3nc(C)c([N+](=O)[O-])c3C)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline?
The InChIKey is JDXXZDOCHQDQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-9-15(21(22)23)10(2)20(19-9)8-12-6-11-4-5-13(24-3)7-14(11)18-16(12)17/h4-7H,8H2,1-3H3.
What are the key properties of 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline?
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline has a molecular weight of 362.84 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline is sourced from PubChem (CID 8006241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).