1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C24H22N6O2S — CID 11841095

IUPAC1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)o1
InChIInChI=1S/C24H22N6O2S/c1-16-8-9-21(32-16)20-14-19(17-6-4-3-5-7-17)28-30(20)22(31)15-33-24-27-26-23(29(24)2)18-10-12-25-13-11-18/h3-13,20H,14-15H2,1-2H3
InChIKeyXHAVSSOQDPFMCH-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.25
Rot. Bonds6

About 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 11841095) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID11841095
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)o1
InChIInChI=1S/C24H22N6O2S/c1-16-8-9-21(32-16)20-14-19(17-6-4-3-5-7-17)28-30(20)22(31)15-33-24-27-26-23(29(24)2)18-10-12-25-13-11-18/h3-13,20H,14-15H2,1-2H3
InChIKeyXHAVSSOQDPFMCH-UHFFFAOYSA-N
XLogP4.25
TPSA89.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 11841095) is 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)o1.
What is the InChIKey of 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is XHAVSSOQDPFMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-16-8-9-21(32-16)20-14-19(17-6-4-3-5-7-17)28-30(20)22(31)15-33-24-27-26-23(29(24)2)18-10-12-25-13-11-18/h3-13,20H,14-15H2,1-2H3.
What are the key properties of 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 458.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methylfuran-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 11841095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).