tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate

C21H23N5O3 — CID 139313971

IUPACtert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate
SMILESCC(O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(CC#N)nc3)cc12
InChIInChI=1S/C21H23N5O3/c1-13(27)20-16-9-14(15-10-23-18(7-8-22)24-11-15)5-6-17(16)26(25-20)12-19(28)29-21(2,3)4/h5-6,9-11,13,27H,7,12H2,1-4H3
InChIKeyCRIWQZCJBLVCFN-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.95
Rot. Bonds5

About tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate

tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate (PubChem CID 139313971) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate
PubChem CID139313971
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Nametert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate
SMILESCC(O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(CC#N)nc3)cc12
InChIInChI=1S/C21H23N5O3/c1-13(27)20-16-9-14(15-10-23-18(7-8-22)24-11-15)5-6-17(16)26(25-20)12-19(28)29-21(2,3)4/h5-6,9-11,13,27H,7,12H2,1-4H3
InChIKeyCRIWQZCJBLVCFN-UHFFFAOYSA-N
XLogP2.95
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate (CID 139313971) is tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate is CC(O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(CC#N)nc3)cc12.
What is the InChIKey of tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate?
The InChIKey is CRIWQZCJBLVCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(27)20-16-9-14(15-10-23-18(7-8-22)24-11-15)5-6-17(16)26(25-20)12-19(28)29-21(2,3)4/h5-6,9-11,13,27H,7,12H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate?
tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate has a molecular weight of 393.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate is sourced from PubChem (CID 139313971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).