1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one

C10H12N4OS — CID 159486533

IUPAC1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSC1=NN=C(c2nc[nH]c2C)C1
InChIInChI=1S/C10H12N4OS/c1-6(15)4-16-9-3-8(13-14-9)10-7(2)11-5-12-10/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyVFJYXKUGISQTFJ-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.55
Rot. Bonds3

About 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one

1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one (PubChem CID 159486533) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
PubChem CID159486533
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSC1=NN=C(c2nc[nH]c2C)C1
InChIInChI=1S/C10H12N4OS/c1-6(15)4-16-9-3-8(13-14-9)10-7(2)11-5-12-10/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyVFJYXKUGISQTFJ-UHFFFAOYSA-N
XLogP1.55
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one (CID 159486533) is 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSC1=NN=C(c2nc[nH]c2C)C1.
What is the InChIKey of 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is VFJYXKUGISQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-6(15)4-16-9-3-8(13-14-9)10-7(2)11-5-12-10/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 236.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-methyl-1H-imidazol-4-yl)-4H-pyrazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 159486533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).