ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate

C27H24ClFN4O3 — CID 46080269

IUPACethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccc(Cl)cc4)nn23)CC1
InChIInChI=1S/C27H24ClFN4O3/c1-2-36-27(35)19-11-13-32(14-12-19)26(34)24-15-22(17-5-9-21(29)10-6-17)30-25-16-23(31-33(24)25)18-3-7-20(28)8-4-18/h3-10,15-16,19H,2,11-14H2,1H3
InChIKeyORUIXHCGFYLCMS-UHFFFAOYSA-N
MW506.97 g/mol
LogP5.27
Rot. Bonds5

About ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate (PubChem CID 46080269) has the molecular formula C27H24ClFN4O3 and a molecular weight of 506.97 g/mol. Its IUPAC name is ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate
PubChem CID46080269
Molecular FormulaC27H24ClFN4O3
Molecular Weight506.97 g/mol
Exact Mass506.15
IUPAC Nameethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccc(Cl)cc4)nn23)CC1
InChIInChI=1S/C27H24ClFN4O3/c1-2-36-27(35)19-11-13-32(14-12-19)26(34)24-15-22(17-5-9-21(29)10-6-17)30-25-16-23(31-33(24)25)18-3-7-20(28)8-4-18/h3-10,15-16,19H,2,11-14H2,1H3
InChIKeyORUIXHCGFYLCMS-UHFFFAOYSA-N
XLogP5.27
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(4-methylpiperazin-1-yl)methanone
CID 1050346
[5-(4-Chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1113965
2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
CID 1100830
Ethyl 1-[3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidine-4-carboxylate
CID 9550751
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(2-methylpiperidin-1-yl)methanone
CID 3113006
N-[2-(Dimethylamino)ethyl]-2-(1,1-dimethylethyl)-7-(4-fluorophenyl)-N-(phenylmethyl)-pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 91885485
ethyl 3-[[2-[[(3S)-1-(4-chloro-2-fluorobenzoyl)pyrrolidin-3-yl]amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 166633041
Imidazopyridazine derivative 3
CID 16000598
5-(4-Chlorophenyl)-2-methyl-3-(4-morpholinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1040119
3-Chloro-5-(4-fluorophenyl)-2-(4-morpholinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1202821
2-[(4-Methyl-1-piperidinyl)carbonyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 1257379
3-Chloro-2-{[4-(3-fluorobenzoyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine
CID 1257441

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate (CID 46080269) is ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccc(Cl)cc4)nn23)CC1.
What is the InChIKey of ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate?
The InChIKey is ORUIXHCGFYLCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3/c1-2-36-27(35)19-11-13-32(14-12-19)26(34)24-15-22(17-5-9-21(29)10-6-17)30-25-16-23(31-33(24)25)18-3-7-20(28)8-4-18/h3-10,15-16,19H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate has a molecular weight of 506.97 g/mol, XLogP of 5.27, 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-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46080269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).