ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C20H22N4O3 — CID 5308620

IUPACethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cc(=O)n3[nH]c(-c4ccccc4)cc3n2)CC1
InChIInChI=1S/C20H22N4O3/c1-2-27-20(26)23-10-8-15(9-11-23)16-13-19(25)24-18(21-16)12-17(22-24)14-6-4-3-5-7-14/h3-7,12-13,15,22H,2,8-11H2,1H3
InChIKeyLJPBYSLOMPAOKJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.03
Rot. Bonds3

About ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 5308620) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID5308620
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nameethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cc(=O)n3[nH]c(-c4ccccc4)cc3n2)CC1
InChIInChI=1S/C20H22N4O3/c1-2-27-20(26)23-10-8-15(9-11-23)16-13-19(25)24-18(21-16)12-17(22-24)14-6-4-3-5-7-14/h3-7,12-13,15,22H,2,8-11H2,1H3
InChIKeyLJPBYSLOMPAOKJ-UHFFFAOYSA-N
XLogP3.03
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 5308620) is ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(c2cc(=O)n3[nH]c(-c4ccccc4)cc3n2)CC1.
What is the InChIKey of ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is LJPBYSLOMPAOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-27-20(26)23-10-8-15(9-11-23)16-13-19(25)24-18(21-16)12-17(22-24)14-6-4-3-5-7-14/h3-7,12-13,15,22H,2,8-11H2,1H3.
What are the key properties of ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 5308620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).