methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate

C18H22N4O5S — CID 172630977

IUPACmethyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cnc3cc(OC)c(S(=O)(=O)C(C)(C)C)cn23)nn1C
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)28(24,25)15-10-22-13(9-19-16(22)8-14(15)26-5)11-7-12(17(23)27-6)21(4)20-11/h7-10H,1-6H3
InChIKeyJUJZHSOCTBNZQS-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.10
Rot. Bonds4

About methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate

methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate (PubChem CID 172630977) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate
PubChem CID172630977
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Namemethyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cnc3cc(OC)c(S(=O)(=O)C(C)(C)C)cn23)nn1C
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)28(24,25)15-10-22-13(9-19-16(22)8-14(15)26-5)11-7-12(17(23)27-6)21(4)20-11/h7-10H,1-6H3
InChIKeyJUJZHSOCTBNZQS-UHFFFAOYSA-N
XLogP2.10
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate (CID 172630977) is methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate is COC(=O)c1cc(-c2cnc3cc(OC)c(S(=O)(=O)C(C)(C)C)cn23)nn1C.
What is the InChIKey of methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate?
The InChIKey is JUJZHSOCTBNZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-18(2,3)28(24,25)15-10-22-13(9-19-16(22)8-14(15)26-5)11-7-12(17(23)27-6)21(4)20-11/h7-10H,1-6H3.
What are the key properties of methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate?
methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 172630977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).