tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate

C21H25N9O3 — CID 122667523

IUPACtert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate
SMILESCCC1(n2cc(-c3nccc4nc(NC(=O)CC#N)nn34)cn2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25N9O3/c1-5-21(12-28(13-21)19(32)33-20(2,3)4)29-11-14(10-24-29)17-23-9-7-15-25-18(27-30(15)17)26-16(31)6-8-22/h7,9-11H,5-6,12-13H2,1-4H3,(H,26,27,31)
InChIKeyCRITXTNXAJEIEN-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.20
Rot. Bonds5

About tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate

tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate (PubChem CID 122667523) has the molecular formula C21H25N9O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate
PubChem CID122667523
Molecular FormulaC21H25N9O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Nametert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate
SMILESCCC1(n2cc(-c3nccc4nc(NC(=O)CC#N)nn34)cn2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25N9O3/c1-5-21(12-28(13-21)19(32)33-20(2,3)4)29-11-14(10-24-29)17-23-9-7-15-25-18(27-30(15)17)26-16(31)6-8-22/h7,9-11H,5-6,12-13H2,1-4H3,(H,26,27,31)
InChIKeyCRITXTNXAJEIEN-UHFFFAOYSA-N
XLogP2.20
TPSA143.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate (CID 122667523) is tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate is CCC1(n2cc(-c3nccc4nc(NC(=O)CC#N)nn34)cn2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate?
The InChIKey is CRITXTNXAJEIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O3/c1-5-21(12-28(13-21)19(32)33-20(2,3)4)29-11-14(10-24-29)17-23-9-7-15-25-18(27-30(15)17)26-16(31)6-8-22/h7,9-11H,5-6,12-13H2,1-4H3,(H,26,27,31).
What are the key properties of tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate?
tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate has a molecular weight of 451.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[(2-cyanoacetyl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]pyrazol-1-yl]-3-ethylazetidine-1-carboxylate is sourced from PubChem (CID 122667523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).