ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate

C28H28N4O4 — CID 93008972

IUPACethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3cccc(OC)c3)n3nc(-c4ccccc4)cc3n2)C1
InChIInChI=1S/C28H28N4O4/c1-3-36-28(34)21-12-8-14-31(18-21)27(33)24-16-25(20-11-7-13-22(15-20)35-2)32-26(29-24)17-23(30-32)19-9-5-4-6-10-19/h4-7,9-11,13,15-17,21H,3,8,12,14,18H2,1-2H3/t21-/m1/s1
InChIKeyIQIFGJHQKAGFKY-OAQYLSRUSA-N
MW484.56 g/mol
LogP4.49
Rot. Bonds6

About ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate (PubChem CID 93008972) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
PubChem CID93008972
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Nameethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3cccc(OC)c3)n3nc(-c4ccccc4)cc3n2)C1
InChIInChI=1S/C28H28N4O4/c1-3-36-28(34)21-12-8-14-31(18-21)27(33)24-16-25(20-11-7-13-22(15-20)35-2)32-26(29-24)17-23(30-32)19-9-5-4-6-10-19/h4-7,9-11,13,15-17,21H,3,8,12,14,18H2,1-2H3/t21-/m1/s1
InChIKeyIQIFGJHQKAGFKY-OAQYLSRUSA-N
XLogP4.49
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 46079626
ethyl 1-(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidine-3-carboxylate
CID 42877502
ethyl 7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877149
ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4664739
ethyl (3S)-1-[5-(2-chlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
CID 93009059
ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4211576
[2-tert-butyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42877209
[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 42877309
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 3229991
ethyl 1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
CID 43423232
ethyl 1-[1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758316

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate (CID 93008972) is ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3cccc(OC)c3)n3nc(-c4ccccc4)cc3n2)C1.
What is the InChIKey of ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is IQIFGJHQKAGFKY-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-3-36-28(34)21-12-8-14-31(18-21)27(33)24-16-25(20-11-7-13-22(15-20)35-2)32-26(29-24)17-23(30-32)19-9-5-4-6-10-19/h4-7,9-11,13,15-17,21H,3,8,12,14,18H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93008972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).