(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone

C16H14N2O2S — CID 703426

IUPAC(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone
SMILESCc1nn(C(=O)c2ccco2)c(C)c1Sc1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-11-15(21-13-7-4-3-5-8-13)12(2)18(17-11)16(19)14-9-6-10-20-14/h3-10H,1-2H3
InChIKeyKGEAJPRQZWFCDT-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.93
Rot. Bonds3

About (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone (PubChem CID 703426) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone
PubChem CID703426
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone
SMILESCc1nn(C(=O)c2ccco2)c(C)c1Sc1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-11-15(21-13-7-4-3-5-8-13)12(2)18(17-11)16(19)14-9-6-10-20-14/h3-10H,1-2H3
InChIKeyKGEAJPRQZWFCDT-UHFFFAOYSA-N
XLogP3.93
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Bromo-3,5-dimethylpyrazol-1-yl)-(furan-2-yl)methanone
CID 672849
4-[(4-bromophenyl)thio]-1-(2-furoyl)-3,5-dimethyl-1H-pyrazole
CID 979812
N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]furan-2-carboxamide
CID 35534513
(3,5-dimethyl-1H-pyrazol-1-yl)(furan-2-yl)methanone
CID 786123
[3,5-Dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-(furan-2-yl)methanone
CID 703442
[4-(4-Chloro-phenylsulfanyl)-3,5-dimethyl-pyrazol-1-yl]-furan-2-yl-methanone
CID 746389
3,5-dimethyl-1-(5-methyl-2-furoyl)-1H-pyrazole
CID 896671
1-tert-butyl-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 2-furoate
CID 1288192
(3,5-dimethyl-1H-pyrazol-1-yl){5-[(4-fluorophenoxy)methyl]furan-2-yl}methanone
CID 5076881
(5-Methylsulfanylfuran-2-yl)-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 75471260
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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone?
The IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone (CID 703426) is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone?
The canonical SMILES for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone is Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccccc1.
What is the InChIKey of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone?
The InChIKey is KGEAJPRQZWFCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-15(21-13-7-4-3-5-8-13)12(2)18(17-11)16(19)14-9-6-10-20-14/h3-10H,1-2H3.
What are the key properties of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone?
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone has a molecular weight of 298.37 g/mol, XLogP of 3.93, 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-phenylsulfanylpyrazol-1-yl)-(furan-2-yl)methanone is sourced from PubChem (CID 703426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).