N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide

C18H22ClN3O3S — CID 33365027

IUPACN-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccccc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22ClN3O3S/c1-18(2,3)15-10-16(20-17(23)13-6-4-5-7-14(13)19)22(21-15)12-8-9-26(24,25)11-12/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,23)/t12-/m1/s1
InChIKeyGSGWNGZINFKDCV-GFCCVEGCSA-N
MW395.91 g/mol
LogP3.45
Rot. Bonds3

About N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide

N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide (PubChem CID 33365027) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
PubChem CID33365027
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC NameN-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccccc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22ClN3O3S/c1-18(2,3)15-10-16(20-17(23)13-6-4-5-7-14(13)19)22(21-15)12-8-9-26(24,25)11-12/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,23)/t12-/m1/s1
InChIKeyGSGWNGZINFKDCV-GFCCVEGCSA-N
XLogP3.45
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide?
The IUPAC name of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide (CID 33365027) is N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide?
The canonical SMILES for N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide is CC(C)(C)c1cc(NC(=O)c2ccccc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide?
The InChIKey is GSGWNGZINFKDCV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-18(2,3)15-10-16(20-17(23)13-6-4-5-7-14(13)19)22(21-15)12-8-9-26(24,25)11-12/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,23)/t12-/m1/s1.
What are the key properties of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide?
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide has a molecular weight of 395.91 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide is sourced from PubChem (CID 33365027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).