2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine

C9H9N5O2S — CID 2806087

IUPAC2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine
SMILESCc1nn(C)c(Sc2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S/c1-6-7(14(15)16)8(13(2)12-6)17-9-10-4-3-5-11-9/h3-5H,1-2H3
InChIKeyYKPXODHFHZBSBT-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.58
Rot. Bonds3

About 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine

2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine (PubChem CID 2806087) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine
PubChem CID2806087
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine
SMILESCc1nn(C)c(Sc2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2S/c1-6-7(14(15)16)8(13(2)12-6)17-9-10-4-3-5-11-9/h3-5H,1-2H3
InChIKeyYKPXODHFHZBSBT-UHFFFAOYSA-N
XLogP1.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine?
The IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine (CID 2806087) is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine.
What is the SMILES notation for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine?
The canonical SMILES for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine is Cc1nn(C)c(Sc2ncccn2)c1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine?
The InChIKey is YKPXODHFHZBSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-6-7(14(15)16)8(13(2)12-6)17-9-10-4-3-5-11-9/h3-5H,1-2H3.
What are the key properties of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine?
2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine has a molecular weight of 251.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylpyrimidine is sourced from PubChem (CID 2806087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).