1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate

C19H20ClFN6O4S — CID 166129629

IUPAC1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ncc(OOSN(C)C)cc2F)cnn1C)c1cccnc1Cl
InChIInChI=1S/C19H20ClFN6O4S/c1-11(13-6-5-7-22-17(13)20)29-19(28)25-18-14(10-24-27(18)4)16-15(21)8-12(9-23-16)30-31-32-26(2)3/h5-11H,1-4H3,(H,25,28)
InChIKeyBOHAOZUVBOXFBI-UHFFFAOYSA-N
MW482.93 g/mol
LogP4.41
Rot. Bonds8

About 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate

1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 166129629) has the molecular formula C19H20ClFN6O4S and a molecular weight of 482.93 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
PubChem CID166129629
Molecular FormulaC19H20ClFN6O4S
Molecular Weight482.93 g/mol
Exact Mass482.09
IUPAC Name1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ncc(OOSN(C)C)cc2F)cnn1C)c1cccnc1Cl
InChIInChI=1S/C19H20ClFN6O4S/c1-11(13-6-5-7-22-17(13)20)29-19(28)25-18-14(10-24-27(18)4)16-15(21)8-12(9-23-16)30-31-32-26(2)3/h5-11H,1-4H3,(H,25,28)
InChIKeyBOHAOZUVBOXFBI-UHFFFAOYSA-N
XLogP4.41
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(methylsulfamoylamino)-2-pyridinyl]triazol-4-yl]carbamate
CID 156384912
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156384930
1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 156385067
tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-4-fluoro-3-pyridinyl]carbamate
CID 156385073
tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
CID 156385251
1-(2-chloro-5-fluoro-3-pyridinyl)ethyl N-[3-methyl-5-[5-(methylaminosulfanylamino)-2-pyridinyl]triazol-4-yl]carbamate
CID 156740814
[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate
CID 166129571
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate
CID 166129580
[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate
CID 166129661
[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate
CID 166129699
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-(methoxymethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 166130403
[2-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-4-methylpyrimidin-5-yl] ethanesulfonate
CID 166509791

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate (CID 166129629) is 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate is CC(OC(=O)Nc1c(-c2ncc(OOSN(C)C)cc2F)cnn1C)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate?
The InChIKey is BOHAOZUVBOXFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O4S/c1-11(13-6-5-7-22-17(13)20)29-19(28)25-18-14(10-24-27(18)4)16-15(21)8-12(9-23-16)30-31-32-26(2)3/h5-11H,1-4H3,(H,25,28).
What are the key properties of 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate?
1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 482.93 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)ethyl N-[4-[5-(dimethylaminosulfanylperoxy)-3-fluoro-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 166129629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).