N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide

C38H28F6N8O2S — CID 87302005

IUPACN,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(NN(c3ccc(F)c(-c4nn(CC)cc4-c4ccncc4)c3F)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C38H28F6N8O2S/c1-3-50-20-25(22-11-15-45-16-12-22)37(48-50)33-28(41)7-9-30(35(33)43)47-52(55(53,54)32-19-24(39)5-6-27(32)40)31-10-8-29(42)34(36(31)44)38-26(21-51(4-2)49-38)23-13-17-46-18-14-23/h5-21,47H,3-4H2,1-2H3
InChIKeyLPXXOWURPPBDRF-UHFFFAOYSA-N
MW774.75 g/mol
LogP8.63
Rot. Bonds11

About N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide

N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide (PubChem CID 87302005) has the molecular formula C38H28F6N8O2S and a molecular weight of 774.75 g/mol. Its IUPAC name is N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide.

Molecular Properties

Compound NameN,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide
PubChem CID87302005
Molecular FormulaC38H28F6N8O2S
Molecular Weight774.75 g/mol
Exact Mass774.20
IUPAC NameN,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide
SMILESCCn1cc(-c2ccncc2)c(-c2c(F)ccc(NN(c3ccc(F)c(-c4nn(CC)cc4-c4ccncc4)c3F)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C38H28F6N8O2S/c1-3-50-20-25(22-11-15-45-16-12-22)37(48-50)33-28(41)7-9-30(35(33)43)47-52(55(53,54)32-19-24(39)5-6-27(32)40)31-10-8-29(42)34(36(31)44)38-26(21-51(4-2)49-38)23-13-17-46-18-14-23/h5-21,47H,3-4H2,1-2H3
InChIKeyLPXXOWURPPBDRF-UHFFFAOYSA-N
XLogP8.63
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.75
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide?
The IUPAC name of N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide (CID 87302005) is N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide.
What is the SMILES notation for N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide?
The canonical SMILES for N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide is CCn1cc(-c2ccncc2)c(-c2c(F)ccc(NN(c3ccc(F)c(-c4nn(CC)cc4-c4ccncc4)c3F)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide?
The InChIKey is LPXXOWURPPBDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F6N8O2S/c1-3-50-20-25(22-11-15-45-16-12-22)37(48-50)33-28(41)7-9-30(35(33)43)47-52(55(53,54)32-19-24(39)5-6-27(32)40)31-10-8-29(42)34(36(31)44)38-26(21-51(4-2)49-38)23-13-17-46-18-14-23/h5-21,47H,3-4H2,1-2H3.
What are the key properties of N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide?
N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide has a molecular weight of 774.75 g/mol, XLogP of 8.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonohydrazide is sourced from PubChem (CID 87302005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).