2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one

C14H17ClN2OS — CID 2049501

IUPAC2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2OS/c1-9-12(13(18)17(16-9)14(2,3)4)19-11-7-5-10(15)6-8-11/h5-8,16H,1-4H3
InChIKeyORJGIKCWFUFXCO-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.04
Rot. Bonds2

About 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one

2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one (PubChem CID 2049501) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one
PubChem CID2049501
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2OS/c1-9-12(13(18)17(16-9)14(2,3)4)19-11-7-5-10(15)6-8-11/h5-8,16H,1-4H3
InChIKeyORJGIKCWFUFXCO-UHFFFAOYSA-N
XLogP4.04
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one (CID 2049501) is 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is ORJGIKCWFUFXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-9-12(13(18)17(16-9)14(2,3)4)19-11-7-5-10(15)6-8-11/h5-8,16H,1-4H3.
What are the key properties of 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one?
2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 296.82 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 2049501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).