ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate

C22H26N4O4 — CID 20920046

IUPACethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CN3C(=O)CCn4nccc43)cc2)C1
InChIInChI=1S/C22H26N4O4/c1-2-30-22(29)18-4-3-12-24(15-18)21(28)17-7-5-16(6-8-17)14-25-19-9-11-23-26(19)13-10-20(25)27/h5-9,11,18H,2-4,10,12-15H2,1H3
InChIKeyAEHQDIXBFJUVDZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.24
Rot. Bonds5

About ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate (PubChem CID 20920046) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
PubChem CID20920046
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Nameethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CN3C(=O)CCn4nccc43)cc2)C1
InChIInChI=1S/C22H26N4O4/c1-2-30-22(29)18-4-3-12-24(15-18)21(28)17-7-5-16(6-8-17)14-25-19-9-11-23-26(19)13-10-20(25)27/h5-9,11,18H,2-4,10,12-15H2,1H3
InChIKeyAEHQDIXBFJUVDZ-UHFFFAOYSA-N
XLogP2.24
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 55377333
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 4201140
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 20919982
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
N-cyclopropyl-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20919984
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
ethyl 1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 43664914

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate (CID 20920046) is ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CN3C(=O)CCn4nccc43)cc2)C1.
What is the InChIKey of ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is AEHQDIXBFJUVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-2-30-22(29)18-4-3-12-24(15-18)21(28)17-7-5-16(6-8-17)14-25-19-9-11-23-26(19)13-10-20(25)27/h5-9,11,18H,2-4,10,12-15H2,1H3.
What are the key properties of ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 20920046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).