[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium

C13H13F2N3O2S — CID 171661698

IUPAC[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium
SMILESCc1ccc([S+]([O-])NC(=O)c2cn(C)nc2C(F)F)cc1
InChIInChI=1S/C13H13F2N3O2S/c1-8-3-5-9(6-4-8)21(20)17-13(19)10-7-18(2)16-11(10)12(14)15/h3-7,12H,1-2H3,(H,17,19)
InChIKeyYJCZPSPYVCRCFS-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.12
Rot. Bonds4

About [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium

[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium (PubChem CID 171661698) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium.

Molecular Properties

Compound Name[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium
PubChem CID171661698
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium
SMILESCc1ccc([S+]([O-])NC(=O)c2cn(C)nc2C(F)F)cc1
InChIInChI=1S/C13H13F2N3O2S/c1-8-3-5-9(6-4-8)21(20)17-13(19)10-7-18(2)16-11(10)12(14)15/h3-7,12H,1-2H3,(H,17,19)
InChIKeyYJCZPSPYVCRCFS-UHFFFAOYSA-N
XLogP2.12
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium?
The IUPAC name of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium (CID 171661698) is [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium.
What is the SMILES notation for [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium?
The canonical SMILES for [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium is Cc1ccc([S+]([O-])NC(=O)c2cn(C)nc2C(F)F)cc1.
What is the InChIKey of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium?
The InChIKey is YJCZPSPYVCRCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-8-3-5-9(6-4-8)21(20)17-13(19)10-7-18(2)16-11(10)12(14)15/h3-7,12H,1-2H3,(H,17,19).
What are the key properties of [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium?
[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium has a molecular weight of 313.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-(4-methylphenyl)-oxidosulfanium is sourced from PubChem (CID 171661698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).