ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate

C27H24ClFN4O3 — CID 46080274

IUPACethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccc(Cl)cc4)nn23)C1
InChIInChI=1S/C27H24ClFN4O3/c1-2-36-27(35)19-4-3-13-32(16-19)26(34)24-14-22(17-7-11-21(29)12-8-17)30-25-15-23(31-33(24)25)18-5-9-20(28)10-6-18/h5-12,14-15,19H,2-4,13,16H2,1H3
InChIKeyHPHAKMJPJGBHAB-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-3-carboxylate

ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate (PubChem CID 46080274) 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-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
PubChem CID46080274
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-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccc(Cl)cc4)nn23)C1
InChIInChI=1S/C27H24ClFN4O3/c1-2-36-27(35)19-4-3-13-32(16-19)26(34)24-14-22(17-7-11-21(29)12-8-17)30-25-15-23(31-33(24)25)18-5-9-20(28)10-6-18/h5-12,14-15,19H,2-4,13,16H2,1H3
InChIKeyHPHAKMJPJGBHAB-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-3-carboxylate with MolForge

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Related Compounds

CID 1113965
CID 1113965
CID 1100830
CID 1100830
CID 16000598
CID 16000598
CID 1040119
CID 1040119
CID 3229906
CID 3229906
CID 9550742
CID 9550742
CID 11850144
CID 11850144
CID 44602407
CID 44602407
CID 1113976
CID 1113976
CID 1113838
CID 1113838
CID 1113843
CID 1113843
CID 1370494
CID 1370494

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-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate (CID 46080274) is ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccc(Cl)cc4)nn23)C1.
What is the InChIKey of ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate?
The InChIKey is HPHAKMJPJGBHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3/c1-2-36-27(35)19-4-3-13-32(16-19)26(34)24-14-22(17-7-11-21(29)12-8-17)30-25-15-23(31-33(24)25)18-5-9-20(28)10-6-18/h5-12,14-15,19H,2-4,13,16H2,1H3.
What are the key properties of ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-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-3-carboxylate is sourced from PubChem (CID 46080274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).