ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate

C27H28N4O2 — CID 3229991

IUPACethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(C)cc4)nn23)C1
InChIInChI=1S/C27H28N4O2/c1-3-33-27(32)22-10-7-15-30(18-22)26-17-23(20-8-5-4-6-9-20)28-25-16-24(29-31(25)26)21-13-11-19(2)12-14-21/h4-6,8-9,11-14,16-17,22H,3,7,10,15,18H2,1-2H3
InChIKeyCMMVAYGKHXLYBL-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.15
Rot. Bonds5

About ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate

ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (PubChem CID 3229991) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
PubChem CID3229991
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Nameethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(C)cc4)nn23)C1
InChIInChI=1S/C27H28N4O2/c1-3-33-27(32)22-10-7-15-30(18-22)26-17-23(20-8-5-4-6-9-20)28-25-16-24(29-31(25)26)21-13-11-19(2)12-14-21/h4-6,8-9,11-14,16-17,22H,3,7,10,15,18H2,1-2H3
InChIKeyCMMVAYGKHXLYBL-UHFFFAOYSA-N
XLogP5.15
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 3230011
ethyl 1-(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidine-3-carboxylate
CID 42877502
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl (3S)-1-[5-(2-chlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
CID 93009059
ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 46079626
2-(4-fluorophenyl)-7-(3-methylpiperidin-1-yl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 3229995
(3S)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 95868489
ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93008972
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl 1-[1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758316
ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
CID 95183719
ethyl (3R)-1-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperidine-3-carboxylate
CID 7745228

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (CID 3229991) is ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(C)cc4)nn23)C1.
What is the InChIKey of ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The InChIKey is CMMVAYGKHXLYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-3-33-27(32)22-10-7-15-30(18-22)26-17-23(20-8-5-4-6-9-20)28-25-16-24(29-31(25)26)21-13-11-19(2)12-14-21/h4-6,8-9,11-14,16-17,22H,3,7,10,15,18H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is sourced from PubChem (CID 3229991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).