[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone

C17H16N2O2S — CID 702595

IUPAC[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)c3ccco3)c2C)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-6-8-14(9-7-11)22-16-12(2)18-19(13(16)3)17(20)15-5-4-10-21-15/h4-10H,1-3H3
InChIKeyWZTILVXREWVPRS-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.24
Rot. Bonds3

About [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone

[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone (PubChem CID 702595) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone
PubChem CID702595
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)c3ccco3)c2C)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-6-8-14(9-7-11)22-16-12(2)18-19(13(16)3)17(20)15-5-4-10-21-15/h4-10H,1-3H3
InChIKeyWZTILVXREWVPRS-UHFFFAOYSA-N
XLogP4.24
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-bromophenyl)thio]-1-(2-furoyl)-3,5-dimethyl-1H-pyrazole
CID 979812
[3,5-Dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone
CID 703442
1-(2-furoyl)-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 703426
[4-(4-Chloro-phenylsulfanyl)-3,5-dimethyl-pyrazol-1-yl]-furan-2-yl-methanone
CID 746389
(5-Methylsulfanylfuran-2-yl)-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 75471260
N-((5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl)-2-((4-fluorophenyl)thio)-N-(furan-2-ylmethyl)acetamide
CID 86266450
(3,5-Dimethylpyrazol-1-yl)-(5-phenylfuran-2-yl)methanone
CID 145989866
N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]furan-2-carboxamide
CID 40777641
Ethanone, 1-[1-(furan-2-carbonyl)-3,5-dimethyl-1H-pyrazol-4-yl]-
CID 714832
1-(2-Furoyl)-3-phenyl-5-(trifluoromethyl)-1H-pyrazole
CID 11426736
1-(Furan-2-carbonyl)-3-methyl-5-phenyl-4-(phenylsulfanyl)-1H-pyrazole
CID 1540822
N-(furan-2-ylmethyl)-N-((1-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)methyl)-3-(phenylthio)propanamide
CID 86266535

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone (CID 702595) is [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone is Cc1ccc(Sc2c(C)nn(C(=O)c3ccco3)c2C)cc1.
What is the InChIKey of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is WZTILVXREWVPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-6-8-14(9-7-11)22-16-12(2)18-19(13(16)3)17(20)15-5-4-10-21-15/h4-10H,1-3H3.
What are the key properties of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone?
[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 312.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 702595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).