[5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate

C18H23ClN4O4S — CID 16730797

IUPAC[5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate
SMILESCCC1c2cn[nH]c2CC(COC(=O)N(C)C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O4S/c1-4-17-15-10-20-21-16(15)9-13(11-27-18(24)22(2)3)23(17)28(25,26)14-7-5-12(19)6-8-14/h5-8,10,13,17H,4,9,11H2,1-3H3,(H,20,21)
InChIKeyFISUROXFRSUNRP-UHFFFAOYSA-N
MW426.93 g/mol
LogP2.83
Rot. Bonds5

About [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate

[5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate (PubChem CID 16730797) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate
PubChem CID16730797
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC Name[5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate
SMILESCCC1c2cn[nH]c2CC(COC(=O)N(C)C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O4S/c1-4-17-15-10-20-21-16(15)9-13(11-27-18(24)22(2)3)23(17)28(25,26)14-7-5-12(19)6-8-14/h5-8,10,13,17H,4,9,11H2,1-3H3,(H,20,21)
InChIKeyFISUROXFRSUNRP-UHFFFAOYSA-N
XLogP2.83
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate (CID 16730797) is [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate is CCC1c2cn[nH]c2CC(COC(=O)N(C)C)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate?
The InChIKey is FISUROXFRSUNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-4-17-15-10-20-21-16(15)9-13(11-27-18(24)22(2)3)23(17)28(25,26)14-7-5-12(19)6-8-14/h5-8,10,13,17H,4,9,11H2,1-3H3,(H,20,21).
What are the key properties of [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate?
[5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate has a molecular weight of 426.93 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 16730797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).