2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one

C10H9ClN2OS — CID 78074443

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one
SMILESO=c1ccn(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H9ClN2OS/c11-8-1-3-9(4-2-8)15-7-13-6-5-10(14)12-13/h1-6H,7H2,(H,12,14)
InChIKeyQJZUJHIDWKRANS-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.58
Rot. Bonds3

About 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one

2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one (PubChem CID 78074443) has the molecular formula C10H9ClN2OS and a molecular weight of 240.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one
PubChem CID78074443
Molecular FormulaC10H9ClN2OS
Molecular Weight240.72 g/mol
Exact Mass240.01
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one
SMILESO=c1ccn(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H9ClN2OS/c11-8-1-3-9(4-2-8)15-7-13-6-5-10(14)12-13/h1-6H,7H2,(H,12,14)
InChIKeyQJZUJHIDWKRANS-UHFFFAOYSA-N
XLogP2.58
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one (CID 78074443) is 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one is O=c1ccn(CSc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one?
The InChIKey is QJZUJHIDWKRANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS/c11-8-1-3-9(4-2-8)15-7-13-6-5-10(14)12-13/h1-6H,7H2,(H,12,14).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one?
2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one has a molecular weight of 240.72 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-1H-pyrazol-5-one is sourced from PubChem (CID 78074443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).