[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C23H20BrN3O5S — CID 3919428

IUPAC[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cncc(Br)c2)cc1OC
InChIInChI=1S/C23H20BrN3O5S/c1-30-19-6-5-14(9-20(19)31-2)18-10-17(21-4-3-7-33-21)26-27(18)22(28)13-32-23(29)15-8-16(24)12-25-11-15/h3-9,11-12,18H,10,13H2,1-2H3
InChIKeyXHHCMQAQEIMHMS-UHFFFAOYSA-N
MW530.40 g/mol
LogP4.46
Rot. Bonds7

About [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 3919428) has the molecular formula C23H20BrN3O5S and a molecular weight of 530.40 g/mol. Its IUPAC name is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID3919428
Molecular FormulaC23H20BrN3O5S
Molecular Weight530.40 g/mol
Exact Mass529.03
IUPAC Name[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cncc(Br)c2)cc1OC
InChIInChI=1S/C23H20BrN3O5S/c1-30-19-6-5-14(9-20(19)31-2)18-10-17(21-4-3-7-33-21)26-27(18)22(28)13-32-23(29)15-8-16(24)12-25-11-15/h3-9,11-12,18H,10,13H2,1-2H3
InChIKeyXHHCMQAQEIMHMS-UHFFFAOYSA-N
XLogP4.46
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 3919428) is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate is COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cncc(Br)c2)cc1OC.
What is the InChIKey of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is XHHCMQAQEIMHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O5S/c1-30-19-6-5-14(9-20(19)31-2)18-10-17(21-4-3-7-33-21)26-27(18)22(28)13-32-23(29)15-8-16(24)12-25-11-15/h3-9,11-12,18H,10,13H2,1-2H3.
What are the key properties of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 530.40 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 3919428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).