2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid

C9H7BrN4O2S — CID 23545994

IUPAC2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccc(-n2cc(Br)cn2)n1
InChIInChI=1S/C9H7BrN4O2S/c10-6-3-12-14(4-6)7-1-2-11-9(13-7)17-5-8(15)16/h1-4H,5H2,(H,15,16)
InChIKeyOGBYMTVGLUHOAB-UHFFFAOYSA-N
MW315.15 g/mol
LogP1.60
Rot. Bonds4

About 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid

2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 23545994) has the molecular formula C9H7BrN4O2S and a molecular weight of 315.15 g/mol. Its IUPAC name is 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID23545994
Molecular FormulaC9H7BrN4O2S
Molecular Weight315.15 g/mol
Exact Mass313.95
IUPAC Name2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccc(-n2cc(Br)cn2)n1
InChIInChI=1S/C9H7BrN4O2S/c10-6-3-12-14(4-6)7-1-2-11-9(13-7)17-5-8(15)16/h1-4H,5H2,(H,15,16)
InChIKeyOGBYMTVGLUHOAB-UHFFFAOYSA-N
XLogP1.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid (CID 23545994) is 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nccc(-n2cc(Br)cn2)n1.
What is the InChIKey of 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is OGBYMTVGLUHOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O2S/c10-6-3-12-14(4-6)7-1-2-11-9(13-7)17-5-8(15)16/h1-4H,5H2,(H,15,16).
What are the key properties of 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 315.15 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 23545994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).