tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate

C22H25FN4O4S — CID 66697826

IUPACtert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCc1cccc(S(=O)(=O)c2cc(CN(C)C(=O)OC(C)(C)C)nn2-c2cccnc2F)c1
InChIInChI=1S/C22H25FN4O4S/c1-15-8-6-9-17(12-15)32(29,30)19-13-16(14-26(5)21(28)31-22(2,3)4)25-27(19)18-10-7-11-24-20(18)23/h6-13H,14H2,1-5H3
InChIKeyLPLNZRVOGYJJOU-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 66697826) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate
PubChem CID66697826
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Nametert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCc1cccc(S(=O)(=O)c2cc(CN(C)C(=O)OC(C)(C)C)nn2-c2cccnc2F)c1
InChIInChI=1S/C22H25FN4O4S/c1-15-8-6-9-17(12-15)32(29,30)19-13-16(14-26(5)21(28)31-22(2,3)4)25-27(19)18-10-7-11-24-20(18)23/h6-13H,14H2,1-5H3
InChIKeyLPLNZRVOGYJJOU-UHFFFAOYSA-N
XLogP3.91
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate (CID 66697826) is tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate is Cc1cccc(S(=O)(=O)c2cc(CN(C)C(=O)OC(C)(C)C)nn2-c2cccnc2F)c1.
What is the InChIKey of tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is LPLNZRVOGYJJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-15-8-6-9-17(12-15)32(29,30)19-13-16(14-26(5)21(28)31-22(2,3)4)25-27(19)18-10-7-11-24-20(18)23/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 460.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 66697826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).