tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate

C43H46ClN9O8S2 — CID 87560261

IUPACtert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cccnc2C#N)n1)C(=O)OC(C)(C)C.CN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cccnc2Cl)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23N5O4S.C21H23ClN4O4S/c1-22(2,3)31-21(28)26(4)15-16-13-20(32(29,30)17-9-6-5-7-10-17)27(25-16)19-11-8-12-24-18(19)14-23;1-21(2,3)30-20(27)25(4)14-15-13-18(31(28,29)16-9-6-5-7-10-16)26(24-15)17-11-8-12-23-19(17)22/h5-13H,15H2,1-4H3;5-13H,14H2,1-4H3
InChIKeyVZZOLSJLRSPSPB-UHFFFAOYSA-N
MW916.48 g/mol
LogP7.46
Rot. Bonds10

About tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 87560261) has the molecular formula C43H46ClN9O8S2 and a molecular weight of 916.48 g/mol. Its IUPAC name is tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
PubChem CID87560261
Molecular FormulaC43H46ClN9O8S2
Molecular Weight916.48 g/mol
Exact Mass915.26
IUPAC Nametert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cccnc2C#N)n1)C(=O)OC(C)(C)C.CN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cccnc2Cl)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23N5O4S.C21H23ClN4O4S/c1-22(2,3)31-21(28)26(4)15-16-13-20(32(29,30)17-9-6-5-7-10-17)27(25-16)19-11-8-12-24-18(19)14-23;1-21(2,3)30-20(27)25(4)14-15-13-18(31(28,29)16-9-6-5-7-10-16)26(24-15)17-11-8-12-23-19(17)22/h5-13H,15H2,1-4H3;5-13H,14H2,1-4H3
InChIKeyVZZOLSJLRSPSPB-UHFFFAOYSA-N
XLogP7.46
TPSA212.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.48
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate (CID 87560261) is tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cccnc2C#N)n1)C(=O)OC(C)(C)C.CN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cccnc2Cl)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is VZZOLSJLRSPSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S.C21H23ClN4O4S/c1-22(2,3)31-21(28)26(4)15-16-13-20(32(29,30)17-9-6-5-7-10-17)27(25-16)19-11-8-12-24-18(19)14-23;1-21(2,3)30-20(27)25(4)14-15-13-18(31(28,29)16-9-6-5-7-10-16)26(24-15)17-11-8-12-23-19(17)22/h5-13H,15H2,1-4H3;5-13H,14H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 916.48 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 87560261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).