tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate

C21H22ClFN4O2S — CID 68745631

IUPACtert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Sc2cccnc2)n(-c2cc(F)ccc2Cl)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22ClFN4O2S/c1-21(2,3)29-20(28)26(4)13-15-11-19(30-16-6-5-9-24-12-16)27(25-15)18-10-14(23)7-8-17(18)22/h5-12H,13H2,1-4H3
InChIKeyVLEPANVMBNFTKE-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 68745631) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate
PubChem CID68745631
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Nametert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Sc2cccnc2)n(-c2cc(F)ccc2Cl)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22ClFN4O2S/c1-21(2,3)29-20(28)26(4)13-15-11-19(30-16-6-5-9-24-12-16)27(25-15)18-10-14(23)7-8-17(18)22/h5-12H,13H2,1-4H3
InChIKeyVLEPANVMBNFTKE-UHFFFAOYSA-N
XLogP5.58
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate (CID 68745631) is tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(Sc2cccnc2)n(-c2cc(F)ccc2Cl)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is VLEPANVMBNFTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-21(2,3)29-20(28)26(4)13-15-11-19(30-16-6-5-9-24-12-16)27(25-15)18-10-14(23)7-8-17(18)22/h5-12H,13H2,1-4H3.
What are the key properties of tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 448.95 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68745631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).