5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one

C8H7ClN2OS — CID 114763780

IUPAC5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one
SMILESCN1N=C(c2ccc(Cl)s2)CC1=O
InChIInChI=1S/C8H7ClN2OS/c1-11-8(12)4-5(10-11)6-2-3-7(9)13-6/h2-3H,4H2,1H3
InChIKeyMZSXCYZPVZMHMB-UHFFFAOYSA-N
MW214.68 g/mol
LogP1.97
Rot. Bonds1

About 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one

5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one (PubChem CID 114763780) has the molecular formula C8H7ClN2OS and a molecular weight of 214.68 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one
PubChem CID114763780
Molecular FormulaC8H7ClN2OS
Molecular Weight214.68 g/mol
Exact Mass214.00
IUPAC Name5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one
SMILESCN1N=C(c2ccc(Cl)s2)CC1=O
InChIInChI=1S/C8H7ClN2OS/c1-11-8(12)4-5(10-11)6-2-3-7(9)13-6/h2-3H,4H2,1H3
InChIKeyMZSXCYZPVZMHMB-UHFFFAOYSA-N
XLogP1.97
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.68
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one (CID 114763780) is 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one is CN1N=C(c2ccc(Cl)s2)CC1=O.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one?
The InChIKey is MZSXCYZPVZMHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2OS/c1-11-8(12)4-5(10-11)6-2-3-7(9)13-6/h2-3H,4H2,1H3.
What are the key properties of 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one?
5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one has a molecular weight of 214.68 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-2-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 114763780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).