(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one

C14H13N3OS — CID 794169

IUPAC(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1C
InChIInChI=1S/C14H13N3OS/c1-9-10(2)16-17(13(9)18)14-15-12(8-19-14)11-6-4-3-5-7-11/h3-9H,1-2H3/t9-/m1/s1
InChIKeyMBEDWSGNTDMFBK-SECBINFHSA-N
MW271.34 g/mol
LogP3.17
Rot. Bonds2

About (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one

(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one (PubChem CID 794169) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
PubChem CID794169
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1C
InChIInChI=1S/C14H13N3OS/c1-9-10(2)16-17(13(9)18)14-15-12(8-19-14)11-6-4-3-5-7-11/h3-9H,1-2H3/t9-/m1/s1
InChIKeyMBEDWSGNTDMFBK-SECBINFHSA-N
XLogP3.17
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide
CID 171354989
5-methyl-4-[(2-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 3666747
(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 9499300
2-[(4R)-3,4-dimethyl-5-oxo-4H-pyrazol-1-yl]-4-phenyl-1H-pyrimidin-6-one
CID 135745003
(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 30023824
(4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 98119069
(4R)-4-[(4-chlorophenyl)-[(4R)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 99689309
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 135680144
(4S)-4-[(2-hydroxyphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 136782951
ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate
CID 794174
2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile
CID 3756520
4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106442

Frequently Asked Questions

What is the IUPAC name of (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one?
The IUPAC name of (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one (CID 794169) is (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one is CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1C.
What is the InChIKey of (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one?
The InChIKey is MBEDWSGNTDMFBK-SECBINFHSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9-10(2)16-17(13(9)18)14-15-12(8-19-14)11-6-4-3-5-7-11/h3-9H,1-2H3/t9-/m1/s1.
What are the key properties of (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one?
(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one has a molecular weight of 271.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 794169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).