ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate

C27H26N4O3 — CID 93003362

IUPACethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cnn3c(-c4ccc(-c5ccccc5)cc4)ccnc23)C1
InChIInChI=1S/C27H26N4O3/c1-2-34-27(33)22-9-6-16-30(18-22)26(32)23-17-29-31-24(14-15-28-25(23)31)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-15,17,22H,2,6,9,16,18H2,1H3/t22-/m0/s1
InChIKeyACZOTJWAMGGYJI-QFIPXVFZSA-N
MW454.53 g/mol
LogP4.48
Rot. Bonds5

About ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 93003362) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID93003362
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Nameethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cnn3c(-c4ccc(-c5ccccc5)cc4)ccnc23)C1
InChIInChI=1S/C27H26N4O3/c1-2-34-27(33)22-9-6-16-30(18-22)26(32)23-17-29-31-24(14-15-28-25(23)31)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-15,17,22H,2,6,9,16,18H2,1H3/t22-/m0/s1
InChIKeyACZOTJWAMGGYJI-QFIPXVFZSA-N
XLogP4.48
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-hydroxypiperidin-1-yl)-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 110900762
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
(4-methylpiperidin-1-yl)-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 24716873
ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate
CID 42785349
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 20914930
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
(2S)-1-(7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidine-2-carboxamide
CID 97082981
ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate (CID 93003362) is ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cnn3c(-c4ccc(-c5ccccc5)cc4)ccnc23)C1.
What is the InChIKey of ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is ACZOTJWAMGGYJI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-2-34-27(33)22-9-6-16-30(18-22)26(32)23-17-29-31-24(14-15-28-25(23)31)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-15,17,22H,2,6,9,16,18H2,1H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93003362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).