2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one

C20H16N2OS2 — CID 166441148

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1cc(=O)c2ccccc2s1
InChIInChI=1S/C20H16N2OS2/c1-13-20(14(2)22(21-13)15-8-4-3-5-9-15)25-19-12-17(23)16-10-6-7-11-18(16)24-19/h3-12H,1-2H3
InChIKeyNJFLYLJFXMUZGZ-UHFFFAOYSA-N
MW364.50 g/mol
LogP5.22
Rot. Bonds3

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one (PubChem CID 166441148) has the molecular formula C20H16N2OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one
PubChem CID166441148
Molecular FormulaC20H16N2OS2
Molecular Weight364.50 g/mol
Exact Mass364.07
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1cc(=O)c2ccccc2s1
InChIInChI=1S/C20H16N2OS2/c1-13-20(14(2)22(21-13)15-8-4-3-5-9-15)25-19-12-17(23)16-10-6-7-11-18(16)24-19/h3-12H,1-2H3
InChIKeyNJFLYLJFXMUZGZ-UHFFFAOYSA-N
XLogP5.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-4,6-dimethylpyrimidine
CID 665216
4-dibenzothiophen-2-yl-3,5-dimethyl-1-phenylpyrazole
CID 140715479
(4-oxothiochromen-2-yl) thiohypoiodite
CID 166441146
3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole
CID 746388
1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine
CID 112806117
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944973
(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331778
2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one
CID 11100273
N-(2,5-dimethylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9034224
4-methanidyl-3,5-dimethyl-1-phenylpyrazole;yttrium
CID 176877441
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
CID 17412105

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one (CID 166441148) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one is Cc1nn(-c2ccccc2)c(C)c1Sc1cc(=O)c2ccccc2s1.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one?
The InChIKey is NJFLYLJFXMUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS2/c1-13-20(14(2)22(21-13)15-8-4-3-5-9-15)25-19-12-17(23)16-10-6-7-11-18(16)24-19/h3-12H,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one has a molecular weight of 364.50 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one is sourced from PubChem (CID 166441148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).