4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride

C17H18ClN3OS — CID 69215468

IUPAC4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride
SMILESCCc1nc(C=Cc2cn(-c3ccccc3)[nH]c2=O)c(C)s1.Cl
InChIInChI=1S/C17H17N3OS.ClH/c1-3-16-18-15(12(2)22-16)10-9-13-11-20(19-17(13)21)14-7-5-4-6-8-14;/h4-11H,3H2,1-2H3,(H,19,21);1H
InChIKeyHKHDFUKLPAIGPW-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.09
Rot. Bonds4

About 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride

4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride (PubChem CID 69215468) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride.

Molecular Properties

Compound Name4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride
PubChem CID69215468
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride
SMILESCCc1nc(C=Cc2cn(-c3ccccc3)[nH]c2=O)c(C)s1.Cl
InChIInChI=1S/C17H17N3OS.ClH/c1-3-16-18-15(12(2)22-16)10-9-13-11-20(19-17(13)21)14-7-5-4-6-8-14;/h4-11H,3H2,1-2H3,(H,19,21);1H
InChIKeyHKHDFUKLPAIGPW-UHFFFAOYSA-N
XLogP4.09
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride?
The IUPAC name of 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride (CID 69215468) is 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride.
What is the SMILES notation for 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride?
The canonical SMILES for 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride is CCc1nc(C=Cc2cn(-c3ccccc3)[nH]c2=O)c(C)s1.Cl.
What is the InChIKey of 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride?
The InChIKey is HKHDFUKLPAIGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS.ClH/c1-3-16-18-15(12(2)22-16)10-9-13-11-20(19-17(13)21)14-7-5-4-6-8-14;/h4-11H,3H2,1-2H3,(H,19,21);1H.
What are the key properties of 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride?
4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethyl-5-methyl-1,3-thiazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one;hydrochloride is sourced from PubChem (CID 69215468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).