2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium

C16H14ClN3OS — CID 18292228

IUPAC2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILESCc1nn(-c2ccccc2)c(Cl)c1CSc1cccc[n+]1[O-]
InChIInChI=1S/C16H14ClN3OS/c1-12-14(11-22-15-9-5-6-10-19(15)21)16(17)20(18-12)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyPGKNXUGBIVCMQV-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.76
Rot. Bonds4

About 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium

2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium (PubChem CID 18292228) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium
PubChem CID18292228
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILESCc1nn(-c2ccccc2)c(Cl)c1CSc1cccc[n+]1[O-]
InChIInChI=1S/C16H14ClN3OS/c1-12-14(11-22-15-9-5-6-10-19(15)21)16(17)20(18-12)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyPGKNXUGBIVCMQV-UHFFFAOYSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 34943650
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 8682626
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-amine
CID 18285140
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795374
5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 24519711
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
CID 46540414
2-(anthracen-9-ylmethylsulfanyl)-1-oxidopyridin-1-ium
CID 22054773
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 8598898
5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 16605735
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-4-prop-1-en-2-ylpiperidine
CID 142170476

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium (CID 18292228) is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium is Cc1nn(-c2ccccc2)c(Cl)c1CSc1cccc[n+]1[O-].
What is the InChIKey of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is PGKNXUGBIVCMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-12-14(11-22-15-9-5-6-10-19(15)21)16(17)20(18-12)13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 331.83 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 18292228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).