5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one

C9H9ClN4OS — CID 114791175

IUPAC5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(Sc2nc[nH]c(=O)c2Cl)n(C)n1
InChIInChI=1S/C9H9ClN4OS/c1-5-3-6(14(2)13-5)16-9-7(10)8(15)11-4-12-9/h3-4H,1-2H3,(H,11,12,15)
InChIKeyUFFDXNDPGLXOSR-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.62
Rot. Bonds2

About 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one

5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114791175) has the molecular formula C9H9ClN4OS and a molecular weight of 256.72 g/mol. Its IUPAC name is 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114791175
Molecular FormulaC9H9ClN4OS
Molecular Weight256.72 g/mol
Exact Mass256.02
IUPAC Name5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(Sc2nc[nH]c(=O)c2Cl)n(C)n1
InChIInChI=1S/C9H9ClN4OS/c1-5-3-6(14(2)13-5)16-9-7(10)8(15)11-4-12-9/h3-4H,1-2H3,(H,11,12,15)
InChIKeyUFFDXNDPGLXOSR-UHFFFAOYSA-N
XLogP1.62
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one (CID 114791175) is 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one is Cc1cc(Sc2nc[nH]c(=O)c2Cl)n(C)n1.
What is the InChIKey of 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is UFFDXNDPGLXOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS/c1-5-3-6(14(2)13-5)16-9-7(10)8(15)11-4-12-9/h3-4H,1-2H3,(H,11,12,15).
What are the key properties of 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one?
5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 256.72 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).