[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone

C13H20BrN3OS2 — CID 114642013

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCC1SCCSC1C(=O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H20BrN3OS2/c1-9-13(20-7-6-19-9)12(18)11-10(14)8-15-17(11)5-4-16(2)3/h8-9,13H,4-7H2,1-3H3
InChIKeyFNTBCBURNPTDBG-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.63
Rot. Bonds5

About [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone (PubChem CID 114642013) has the molecular formula C13H20BrN3OS2 and a molecular weight of 378.36 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone
PubChem CID114642013
Molecular FormulaC13H20BrN3OS2
Molecular Weight378.36 g/mol
Exact Mass377.02
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCC1SCCSC1C(=O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H20BrN3OS2/c1-9-13(20-7-6-19-9)12(18)11-10(14)8-15-17(11)5-4-16(2)3/h8-9,13H,4-7H2,1-3H3
InChIKeyFNTBCBURNPTDBG-UHFFFAOYSA-N
XLogP2.63
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone (CID 114642013) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone is CC1SCCSC1C(=O)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone?
The InChIKey is FNTBCBURNPTDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS2/c1-9-13(20-7-6-19-9)12(18)11-10(14)8-15-17(11)5-4-16(2)3/h8-9,13H,4-7H2,1-3H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone has a molecular weight of 378.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 114642013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).