1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid

C21H19F2N3O6S — CID 68748460

IUPAC1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid
SMILESCNCc1cc(S(=O)(=O)c2ccccc2)n(-c2c(F)cccc2F)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H15F2N3O2S.C4H4O4/c1-20-11-12-10-16(25(23,24)13-6-3-2-4-7-13)22(21-12)17-14(18)8-5-9-15(17)19;5-3(6)1-2-4(7)8/h2-10,20H,11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQTELOPMKQAJGLP-UHFFFAOYSA-N
MW479.46 g/mol
LogP2.41
Rot. Bonds7

About 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid

1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid (PubChem CID 68748460) has the molecular formula C21H19F2N3O6S and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid
PubChem CID68748460
Molecular FormulaC21H19F2N3O6S
Molecular Weight479.46 g/mol
Exact Mass479.10
IUPAC Name1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid
SMILESCNCc1cc(S(=O)(=O)c2ccccc2)n(-c2c(F)cccc2F)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H15F2N3O2S.C4H4O4/c1-20-11-12-10-16(25(23,24)13-6-3-2-4-7-13)22(21-12)17-14(18)8-5-9-15(17)19;5-3(6)1-2-4(7)8/h2-10,20H,11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQTELOPMKQAJGLP-UHFFFAOYSA-N
XLogP2.41
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(benzenesulfonyl)-1-phenylpyrazol-3-yl]-N-methylmethanamine
CID 118728093
1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine
CID 68746919
1-[5-(benzenesulfonyl)-1-(2-fluorophenyl)pyrazol-3-yl]-N-methylmethanamine
CID 68747150
1-(2-fluorophenyl)-N-methyl-5-(phenylsulfonyl)-1H-pyrazole-3-carboxamide
CID 68747324
1-(2,6-difluorophenyl)-N-methyl-5-(phenylsulfonyl)-1H-pyrazole-3-carboxamide
CID 68747714
tert-butyl N-[[5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 68748265
[1-[5-(Benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68748266
[5-(Benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68748268
1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine
CID 68748458
(E)-4-[[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68748459
tert-butyl ({5-(phenylsulfonyl)-1-(2,5-difluorophenyl)-1H-pyrazol-3-yl}methyl)methylcarbamate
CID 68749103
[1-[5-(Benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68749105

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid?
The IUPAC name of 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid (CID 68748460) is 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid?
The canonical SMILES for 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid is CNCc1cc(S(=O)(=O)c2ccccc2)n(-c2c(F)cccc2F)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid?
The InChIKey is QTELOPMKQAJGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S.C4H4O4/c1-20-11-12-10-16(25(23,24)13-6-3-2-4-7-13)22(21-12)17-14(18)8-5-9-15(17)19;5-3(6)1-2-4(7)8/h2-10,20H,11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid?
1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid has a molecular weight of 479.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid is sourced from PubChem (CID 68748460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).