[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

C22H18F2N2O5S2 — CID 16503497

IUPAC[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)ccc1OC(F)F
InChIInChI=1S/C22H18F2N2O5S2/c1-29-17-10-13(6-7-16(17)31-22(23)24)21(28)30-12-20(27)26-15(19-5-3-9-33-19)11-14(25-26)18-4-2-8-32-18/h2-10,15,22H,11-12H2,1H3
InChIKeyZOZZZIQCYALZKI-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.95
Rot. Bonds8

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 16503497) has the molecular formula C22H18F2N2O5S2 and a molecular weight of 492.53 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID16503497
Molecular FormulaC22H18F2N2O5S2
Molecular Weight492.53 g/mol
Exact Mass492.06
IUPAC Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)ccc1OC(F)F
InChIInChI=1S/C22H18F2N2O5S2/c1-29-17-10-13(6-7-16(17)31-22(23)24)21(28)30-12-20(27)26-15(19-5-3-9-33-19)11-14(25-26)18-4-2-8-32-18/h2-10,15,22H,11-12H2,1H3
InChIKeyZOZZZIQCYALZKI-UHFFFAOYSA-N
XLogP4.95
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 16524971
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16516076
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326322
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522308
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505935
[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate
CID 25442224
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 42984190
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4234211
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554159
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 16529423
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 16512123

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 16503497) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)ccc1OC(F)F.
What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is ZOZZZIQCYALZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O5S2/c1-29-17-10-13(6-7-16(17)31-22(23)24)21(28)30-12-20(27)26-15(19-5-3-9-33-19)11-14(25-26)18-4-2-8-32-18/h2-10,15,22H,11-12H2,1H3.
What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 492.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 16503497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).