N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide

C14H14BrN3OS2 — CID 86998596

IUPACN-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1ccccc1-n1cc(Br)cn1)C1CSCCS1
InChIInChI=1S/C14H14BrN3OS2/c15-10-7-16-18(8-10)12-4-2-1-3-11(12)17-14(19)13-9-20-5-6-21-13/h1-4,7-8,13H,5-6,9H2,(H,17,19)
InChIKeyQMSILJIJFNNYOK-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.42
Rot. Bonds3

About N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide

N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide (PubChem CID 86998596) has the molecular formula C14H14BrN3OS2 and a molecular weight of 384.32 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide
PubChem CID86998596
Molecular FormulaC14H14BrN3OS2
Molecular Weight384.32 g/mol
Exact Mass382.98
IUPAC NameN-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1ccccc1-n1cc(Br)cn1)C1CSCCS1
InChIInChI=1S/C14H14BrN3OS2/c15-10-7-16-18(8-10)12-4-2-1-3-11(12)17-14(19)13-9-20-5-6-21-13/h1-4,7-8,13H,5-6,9H2,(H,17,19)
InChIKeyQMSILJIJFNNYOK-UHFFFAOYSA-N
XLogP3.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide (CID 86998596) is N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide is O=C(Nc1ccccc1-n1cc(Br)cn1)C1CSCCS1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide?
The InChIKey is QMSILJIJFNNYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS2/c15-10-7-16-18(8-10)12-4-2-1-3-11(12)17-14(19)13-9-20-5-6-21-13/h1-4,7-8,13H,5-6,9H2,(H,17,19).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide?
N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide has a molecular weight of 384.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)phenyl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 86998596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).