tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

C19H20ClN7O2 — CID 86685321

IUPACtert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nc(Cl)cc4nccn34)cn2)C1
InChIInChI=1S/C19H20ClN7O2/c1-18(2,3)29-17(28)25-11-19(12-25,4-5-21)27-10-13(9-23-27)16-24-14(20)8-15-22-6-7-26(15)16/h6-10H,4,11-12H2,1-3H3
InChIKeyMUERUAQKKBBBAQ-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate

tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (PubChem CID 86685321) has the molecular formula C19H20ClN7O2 and a molecular weight of 413.87 g/mol. Its IUPAC name is tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
PubChem CID86685321
Molecular FormulaC19H20ClN7O2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC Nametert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nc(Cl)cc4nccn34)cn2)C1
InChIInChI=1S/C19H20ClN7O2/c1-18(2,3)29-17(28)25-11-19(12-25,4-5-21)27-10-13(9-23-27)16-24-14(20)8-15-22-6-7-26(15)16/h6-10H,4,11-12H2,1-3H3
InChIKeyMUERUAQKKBBBAQ-UHFFFAOYSA-N
XLogP3.11
TPSA101.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate (CID 86685321) is tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3nc(Cl)cc4nccn34)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
The InChIKey is MUERUAQKKBBBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2/c1-18(2,3)29-17(28)25-11-19(12-25,4-5-21)27-10-13(9-23-27)16-24-14(20)8-15-22-6-7-26(15)16/h6-10H,4,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate?
tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate has a molecular weight of 413.87 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(7-chloroimidazo[1,2-c]pyrimidin-5-yl)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 86685321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).