ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate

C18H18ClN3O3S — CID 30849885

IUPACethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccn2nc(-c3ccc(OCC)c(Cl)c3)cc12
InChIInChI=1S/C18H18ClN3O3S/c1-3-24-16-6-5-12(9-13(16)19)14-10-15-18(20-7-8-22(15)21-14)26-11-17(23)25-4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyPLYZKBPCLNXCTR-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate

ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate (PubChem CID 30849885) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate
PubChem CID30849885
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Nameethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccn2nc(-c3ccc(OCC)c(Cl)c3)cc12
InChIInChI=1S/C18H18ClN3O3S/c1-3-24-16-6-5-12(9-13(16)19)14-10-15-18(20-7-8-22(15)21-14)26-11-17(23)25-4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyPLYZKBPCLNXCTR-UHFFFAOYSA-N
XLogP4.10
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile
CID 30849887
N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334329
ethyl 1-[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 53334369
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 53334307
ethyl 2-[[2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 53334326
N-(2,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334299
ethyl 3-[[2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27651728
N-(2-chloro-4-fluorophenyl)-2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334217
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53334296
2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-cyclohexylacetamide
CID 27549502
2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53043141
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide
CID 71824988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate (CID 30849885) is ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate is CCOC(=O)CSc1nccn2nc(-c3ccc(OCC)c(Cl)c3)cc12.
What is the InChIKey of ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate?
The InChIKey is PLYZKBPCLNXCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-3-24-16-6-5-12(9-13(16)19)14-10-15-18(20-7-8-22(15)21-14)26-11-17(23)25-4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate?
ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate has a molecular weight of 391.88 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate is sourced from PubChem (CID 30849885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).