tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate

C22H24ClFN4O4S — CID 68744907

IUPACtert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)c2cc(CN(C)C(=O)OC(C)(C)C)nn2-c2cccc(Cl)c2F)cn1
InChIInChI=1S/C22H24ClFN4O4S/c1-14-9-10-16(12-25-14)33(30,31)19-11-15(13-27(5)21(29)32-22(2,3)4)26-28(19)18-8-6-7-17(23)20(18)24/h6-12H,13H2,1-5H3
InChIKeyCLEIMFUSXXPPBU-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 68744907) has the molecular formula C22H24ClFN4O4S and a molecular weight of 494.98 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate
PubChem CID68744907
Molecular FormulaC22H24ClFN4O4S
Molecular Weight494.98 g/mol
Exact Mass494.12
IUPAC Nametert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)c2cc(CN(C)C(=O)OC(C)(C)C)nn2-c2cccc(Cl)c2F)cn1
InChIInChI=1S/C22H24ClFN4O4S/c1-14-9-10-16(12-25-14)33(30,31)19-11-15(13-27(5)21(29)32-22(2,3)4)26-28(19)18-8-6-7-17(23)20(18)24/h6-12H,13H2,1-5H3
InChIKeyCLEIMFUSXXPPBU-UHFFFAOYSA-N
XLogP4.57
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate (CID 68744907) is tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate is Cc1ccc(S(=O)(=O)c2cc(CN(C)C(=O)OC(C)(C)C)nn2-c2cccc(Cl)c2F)cn1.
What is the InChIKey of tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is CLEIMFUSXXPPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S/c1-14-9-10-16(12-25-14)33(30,31)19-11-15(13-27(5)21(29)32-22(2,3)4)26-28(19)18-8-6-7-17(23)20(18)24/h6-12H,13H2,1-5H3.
What are the key properties of tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 494.98 g/mol, XLogP of 4.57, 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-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68744907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).