[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone

C21H14F2N4O2 — CID 11618088

IUPAC[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone
SMILESNc1c(C(=O)c2cccc(-c3ccc[n+]([O-])c3)c2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C21H14F2N4O2/c22-16-6-7-19(18(23)10-16)27-21(24)17(11-25-27)20(28)14-4-1-3-13(9-14)15-5-2-8-26(29)12-15/h1-12H,24H2
InChIKeyDQRDCTDOZGNBTG-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.26
Rot. Bonds4

About [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone

[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone (PubChem CID 11618088) has the molecular formula C21H14F2N4O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone
PubChem CID11618088
Molecular FormulaC21H14F2N4O2
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone
SMILESNc1c(C(=O)c2cccc(-c3ccc[n+]([O-])c3)c2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C21H14F2N4O2/c22-16-6-7-19(18(23)10-16)27-21(24)17(11-25-27)20(28)14-4-1-3-13(9-14)15-5-2-8-26(29)12-15/h1-12H,24H2
InChIKeyDQRDCTDOZGNBTG-UHFFFAOYSA-N
XLogP3.26
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone?
The IUPAC name of [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone (CID 11618088) is [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone.
What is the SMILES notation for [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone?
The canonical SMILES for [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone is Nc1c(C(=O)c2cccc(-c3ccc[n+]([O-])c3)c2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone?
The InChIKey is DQRDCTDOZGNBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O2/c22-16-6-7-19(18(23)10-16)27-21(24)17(11-25-27)20(28)14-4-1-3-13(9-14)15-5-2-8-26(29)12-15/h1-12H,24H2.
What are the key properties of [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone?
[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone has a molecular weight of 392.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]methanone is sourced from PubChem (CID 11618088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).