tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate

C16H17IN4O2S — CID 126643408

IUPACtert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate
SMILESCc1ncc(-c2cc3c(s2)c(I)nn3CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H17IN4O2S/c1-9-18-6-10(7-19-9)12-5-11-14(24-12)15(17)20-21(11)8-13(22)23-16(2,3)4/h5-7H,8H2,1-4H3
InChIKeyQVHHBEXPMZTMQI-UHFFFAOYSA-N
MW456.31 g/mol
LogP3.81
Rot. Bonds3

About tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate

tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate (PubChem CID 126643408) has the molecular formula C16H17IN4O2S and a molecular weight of 456.31 g/mol. Its IUPAC name is tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate
PubChem CID126643408
Molecular FormulaC16H17IN4O2S
Molecular Weight456.31 g/mol
Exact Mass456.01
IUPAC Nametert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate
SMILESCc1ncc(-c2cc3c(s2)c(I)nn3CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H17IN4O2S/c1-9-18-6-10(7-19-9)12-5-11-14(24-12)15(17)20-21(11)8-13(22)23-16(2,3)4/h5-7H,8H2,1-4H3
InChIKeyQVHHBEXPMZTMQI-UHFFFAOYSA-N
XLogP3.81
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate (CID 126643408) is tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate is Cc1ncc(-c2cc3c(s2)c(I)nn3CC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate?
The InChIKey is QVHHBEXPMZTMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN4O2S/c1-9-18-6-10(7-19-9)12-5-11-14(24-12)15(17)20-21(11)8-13(22)23-16(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate?
tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate has a molecular weight of 456.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate is sourced from PubChem (CID 126643408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).