3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate

C20H29N5O2S — CID 143465159

IUPAC3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate
SMILESCSc1nc(CCCOC(=O)C(C)(C)C)cn2c(C3=CN(C)N(C)C3)cnc12
InChIInChI=1S/C20H29N5O2S/c1-20(2,3)19(26)27-9-7-8-15-13-25-16(14-11-23(4)24(5)12-14)10-21-17(25)18(22-15)28-6/h10-11,13H,7-9,12H2,1-6H3
InChIKeyIIMALEHPIHWVIC-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.11
Rot. Bonds6

About 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate

3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate (PubChem CID 143465159) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate
PubChem CID143465159
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate
SMILESCSc1nc(CCCOC(=O)C(C)(C)C)cn2c(C3=CN(C)N(C)C3)cnc12
InChIInChI=1S/C20H29N5O2S/c1-20(2,3)19(26)27-9-7-8-15-13-25-16(14-11-23(4)24(5)12-14)10-21-17(25)18(22-15)28-6/h10-11,13H,7-9,12H2,1-6H3
InChIKeyIIMALEHPIHWVIC-UHFFFAOYSA-N
XLogP3.11
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate (CID 143465159) is 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate is CSc1nc(CCCOC(=O)C(C)(C)C)cn2c(C3=CN(C)N(C)C3)cnc12.
What is the InChIKey of 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is IIMALEHPIHWVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-20(2,3)19(26)27-9-7-8-15-13-25-16(14-11-23(4)24(5)12-14)10-21-17(25)18(22-15)28-6/h10-11,13H,7-9,12H2,1-6H3.
What are the key properties of 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate?
3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 403.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-dimethyl-3H-pyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 143465159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).