1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone

C24H20FN3OS2 — CID 4582695

IUPAC1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
SMILESCn1cc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C24H20FN3OS2/c1-27-14-23(18-5-2-3-6-20(18)27)31-15-24(29)28-21(16-8-10-17(25)11-9-16)13-19(26-28)22-7-4-12-30-22/h2-12,14,21H,13,15H2,1H3
InChIKeyHHCHRZUFAKLVSL-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.85
Rot. Bonds5

About 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone

1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone (PubChem CID 4582695) has the molecular formula C24H20FN3OS2 and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
PubChem CID4582695
Molecular FormulaC24H20FN3OS2
Molecular Weight449.58 g/mol
Exact Mass449.10
IUPAC Name1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
SMILESCn1cc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C24H20FN3OS2/c1-27-14-23(18-5-2-3-6-20(18)27)31-15-24(29)28-21(16-8-10-17(25)11-9-16)13-19(26-28)22-7-4-12-30-22/h2-12,14,21H,13,15H2,1H3
InChIKeyHHCHRZUFAKLVSL-UHFFFAOYSA-N
XLogP5.85
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone (CID 4582695) is 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone is Cn1cc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
The InChIKey is HHCHRZUFAKLVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3OS2/c1-27-14-23(18-5-2-3-6-20(18)27)31-15-24(29)28-21(16-8-10-17(25)11-9-16)13-19(26-28)22-7-4-12-30-22/h2-12,14,21H,13,15H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone has a molecular weight of 449.58 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone is sourced from PubChem (CID 4582695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).