[1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol

C11H13BrN4OS — CID 100693533

IUPAC[1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol
SMILESOCC1CN(c2ncc(Cn3cc(Br)cn3)s2)C1
InChIInChI=1S/C11H13BrN4OS/c12-9-1-14-16(5-9)6-10-2-13-11(18-10)15-3-8(4-15)7-17/h1-2,5,8,17H,3-4,6-7H2
InChIKeyBLYWTIPIXYYTDB-UHFFFAOYSA-N
MW329.22 g/mol
LogP1.58
Rot. Bonds4

About [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol

[1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol (PubChem CID 100693533) has the molecular formula C11H13BrN4OS and a molecular weight of 329.22 g/mol. Its IUPAC name is [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol
PubChem CID100693533
Molecular FormulaC11H13BrN4OS
Molecular Weight329.22 g/mol
Exact Mass328.00
IUPAC Name[1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol
SMILESOCC1CN(c2ncc(Cn3cc(Br)cn3)s2)C1
InChIInChI=1S/C11H13BrN4OS/c12-9-1-14-16(5-9)6-10-2-13-11(18-10)15-3-8(4-15)7-17/h1-2,5,8,17H,3-4,6-7H2
InChIKeyBLYWTIPIXYYTDB-UHFFFAOYSA-N
XLogP1.58
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol?
The IUPAC name of [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol (CID 100693533) is [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol.
What is the SMILES notation for [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol?
The canonical SMILES for [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol is OCC1CN(c2ncc(Cn3cc(Br)cn3)s2)C1.
What is the InChIKey of [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol?
The InChIKey is BLYWTIPIXYYTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4OS/c12-9-1-14-16(5-9)6-10-2-13-11(18-10)15-3-8(4-15)7-17/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol?
[1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol has a molecular weight of 329.22 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol is sourced from PubChem (CID 100693533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).