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

C18H22BrN3O3S — CID 30372814

IUPAC3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(Br)c2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22BrN3O3S/c1-18(2,3)15-10-16(20-17(23)12-5-4-6-13(19)9-12)22(21-15)14-7-8-26(24,25)11-14/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyKETBVTFJFQLAHZ-CQSZACIVSA-N
MW440.36 g/mol
LogP3.56
Rot. Bonds3

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

3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide (PubChem CID 30372814) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is 3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
PubChem CID30372814
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(Br)c2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22BrN3O3S/c1-18(2,3)15-10-16(20-17(23)12-5-4-6-13(19)9-12)22(21-15)14-7-8-26(24,25)11-14/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyKETBVTFJFQLAHZ-CQSZACIVSA-N
XLogP3.56
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 97344962
1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea
CID 97185775
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43045512
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
CID 18158700

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide?
The IUPAC name of 3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide (CID 30372814) is 3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide?
The canonical SMILES for 3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide is CC(C)(C)c1cc(NC(=O)c2cccc(Br)c2)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide?
The InChIKey is KETBVTFJFQLAHZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-18(2,3)15-10-16(20-17(23)12-5-4-6-13(19)9-12)22(21-15)14-7-8-26(24,25)11-14/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,20,23)/t14-/m1/s1.
What are the key properties of 3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide?
3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide has a molecular weight of 440.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 30372814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).