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

C23H19FN6O2S — CID 40791910

IUPAC2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CSc3nnnn3-c3cccc(F)c3)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C23H19FN6O2S/c1-15-7-9-16(10-8-15)19-13-20(21-6-3-11-32-21)30(26-19)22(31)14-33-23-25-27-28-29(23)18-5-2-4-17(24)12-18/h2-12,20H,13-14H2,1H3/t20-/m1/s1
InChIKeyXSPRBMQVAKBILL-HXUWFJFHSA-N
MW462.51 g/mol
LogP4.17
Rot. Bonds6

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

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 40791910) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID40791910
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CSc3nnnn3-c3cccc(F)c3)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C23H19FN6O2S/c1-15-7-9-16(10-8-15)19-13-20(21-6-3-11-32-21)30(26-19)22(31)14-33-23-25-27-28-29(23)18-5-2-4-17(24)12-18/h2-12,20H,13-14H2,1H3/t20-/m1/s1
InChIKeyXSPRBMQVAKBILL-HXUWFJFHSA-N
XLogP4.17
TPSA89.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41179801
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
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17390736
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4823812
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 17427107
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-fluorobenzoate
CID 7758751
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 41029912
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40919604
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40846877

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 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) is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CSc3nnnn3-c3cccc(F)c3)[C@@H](c3ccco3)C2)cc1.
What is the InChIKey of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XSPRBMQVAKBILL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-15-7-9-16(10-8-15)19-13-20(21-6-3-11-32-21)30(26-19)22(31)14-33-23-25-27-28-29(23)18-5-2-4-17(24)12-18/h2-12,20H,13-14H2,1H3/t20-/m1/s1.
What are the key properties of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 462.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 40791910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).