tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C19H23N7O5 — CID 137026203

IUPACtert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(C(N)=O)no4)cnn23)CC1
InChIInChI=1S/C19H23N7O5/c1-19(2,3)30-18(29)25-6-4-10(5-7-25)12-8-13(27)22-16-11(9-21-26(12)16)17-23-15(14(20)28)24-31-17/h8-10H,4-7H2,1-3H3,(H2,20,28)(H,22,27)
InChIKeyHWXBYOFYRAFASR-UHFFFAOYSA-N
MW429.44 g/mol
LogP1.29
Rot. Bonds3

About tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137026203) has the molecular formula C19H23N7O5 and a molecular weight of 429.44 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137026203
Molecular FormulaC19H23N7O5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC Nametert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(C(N)=O)no4)cnn23)CC1
InChIInChI=1S/C19H23N7O5/c1-19(2,3)30-18(29)25-6-4-10(5-7-25)12-8-13(27)22-16-11(9-21-26(12)16)17-23-15(14(20)28)24-31-17/h8-10H,4-7H2,1-3H3,(H2,20,28)(H,22,27)
InChIKeyHWXBYOFYRAFASR-UHFFFAOYSA-N
XLogP1.29
TPSA161.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137026203) is tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(C(N)=O)no4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is HWXBYOFYRAFASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O5/c1-19(2,3)30-18(29)25-6-4-10(5-7-25)12-8-13(27)22-16-11(9-21-26(12)16)17-23-15(14(20)28)24-31-17/h8-10H,4-7H2,1-3H3,(H2,20,28)(H,22,27).
What are the key properties of tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-carbamoyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137026203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).