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

C16H13ClN4OS — CID 30849887

IUPAC2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile
SMILESCCOc1ccc(-c2cc3c(SCC#N)nccn3n2)cc1Cl
InChIInChI=1S/C16H13ClN4OS/c1-2-22-15-4-3-11(9-12(15)17)13-10-14-16(23-8-5-18)19-6-7-21(14)20-13/h3-4,6-7,9-10H,2,8H2,1H3
InChIKeyMKYYHEHSCPKMTH-UHFFFAOYSA-N
MW344.83 g/mol
LogP4.06
Rot. Bonds5

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

2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile (PubChem CID 30849887) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile
PubChem CID30849887
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile
SMILESCCOc1ccc(-c2cc3c(SCC#N)nccn3n2)cc1Cl
InChIInChI=1S/C16H13ClN4OS/c1-2-22-15-4-3-11(9-12(15)17)13-10-14-16(23-8-5-18)19-6-7-21(14)20-13/h3-4,6-7,9-10H,2,8H2,1H3
InChIKeyMKYYHEHSCPKMTH-UHFFFAOYSA-N
XLogP4.06
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetate
CID 30849885
2-(3-chloro-4-ethoxyphenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53043141
N-(2-chloro-4-methylphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334329
4-[(2-chlorophenyl)methylsulfanyl]-2-phenylpyrazolo[1,5-a]pyrazine
CID 27372809
2-(3-chloro-4-ethoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53043138
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 53334307
2-(3-chlorophenyl)-4-[(3-chlorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 45498350
4-benzylsulfanyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazine
CID 27372827
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53334296
2-(4-chlorophenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrazine
CID 50796496
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71824995
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 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile?
The IUPAC name of 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile (CID 30849887) is 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile is CCOc1ccc(-c2cc3c(SCC#N)nccn3n2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile?
The InChIKey is MKYYHEHSCPKMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-2-22-15-4-3-11(9-12(15)17)13-10-14-16(23-8-5-18)19-6-7-21(14)20-13/h3-4,6-7,9-10H,2,8H2,1H3.
What are the key properties of 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile?
2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile has a molecular weight of 344.83 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetonitrile is sourced from PubChem (CID 30849887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).