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

C19H27N5O4 — CID 137018201

IUPACtert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCCNC(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C19H27N5O4/c1-5-20-17(26)13-11-21-24-14(10-15(25)22-16(13)24)12-6-8-23(9-7-12)18(27)28-19(2,3)4/h10-12H,5-9H2,1-4H3,(H,20,26)(H,22,25)
InChIKeyBOAXSXDZSCLECE-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.89
Rot. Bonds3

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

tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018201) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018201
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Nametert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCCNC(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C19H27N5O4/c1-5-20-17(26)13-11-21-24-14(10-15(25)22-16(13)24)12-6-8-23(9-7-12)18(27)28-19(2,3)4/h10-12H,5-9H2,1-4H3,(H,20,26)(H,22,25)
InChIKeyBOAXSXDZSCLECE-UHFFFAOYSA-N
XLogP1.89
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018201) is tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CCNC(=O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12.
What is the InChIKey of tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is BOAXSXDZSCLECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-5-20-17(26)13-11-21-24-14(10-15(25)22-16(13)24)12-6-8-23(9-7-12)18(27)28-19(2,3)4/h10-12H,5-9H2,1-4H3,(H,20,26)(H,22,25).
What are the key properties of tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(ethylcarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).