2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C25H24N6O3S — CID 41179801

IUPAC2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccc(C)cc3C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C25H24N6O3S/c1-16-6-11-21(17(2)13-16)31-25(26-28-29-31)35-15-24(32)30-22(23-5-4-12-34-23)14-20(27-30)18-7-9-19(33-3)10-8-18/h4-13,22H,14-15H2,1-3H3/t22-/m1/s1
InChIKeyPLSJQDNFFHINGU-JOCHJYFZSA-N
MW488.57 g/mol
LogP4.35
Rot. Bonds7

About 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41179801) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41179801
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccc(C)cc3C)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C25H24N6O3S/c1-16-6-11-21(17(2)13-16)31-25(26-28-29-31)35-15-24(32)30-22(23-5-4-12-34-23)14-20(27-30)18-7-9-19(33-3)10-8-18/h4-13,22H,14-15H2,1-3H3/t22-/m1/s1
InChIKeyPLSJQDNFFHINGU-JOCHJYFZSA-N
XLogP4.35
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 7365463
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40791910
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40919474
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40940811
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18203583
1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 166181130
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474437
1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 25339964
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7553921
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7845250
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41250044
2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 25482521

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41179801) is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccc(C)cc3C)[C@@H](c3ccco3)C2)cc1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is PLSJQDNFFHINGU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-16-6-11-21(17(2)13-16)31-25(26-28-29-31)35-15-24(32)30-22(23-5-4-12-34-23)14-20(27-30)18-7-9-19(33-3)10-8-18/h4-13,22H,14-15H2,1-3H3/t22-/m1/s1.
What are the key properties of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 488.57 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41179801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).