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

C26H25FN4O2 — CID 3230011

IUPACethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C26H25FN4O2/c1-2-33-26(32)20-9-6-14-30(17-20)25-16-22(18-7-4-3-5-8-18)28-24-15-23(29-31(24)25)19-10-12-21(27)13-11-19/h3-5,7-8,10-13,15-16,20H,2,6,9,14,17H2,1H3
InChIKeyCCEVUICDIZJXSD-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.98
Rot. Bonds5

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

ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (PubChem CID 3230011) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
PubChem CID3230011
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Nameethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)C1
InChIInChI=1S/C26H25FN4O2/c1-2-33-26(32)20-9-6-14-30(17-20)25-16-22(18-7-4-3-5-8-18)28-24-15-23(29-31(24)25)19-10-12-21(27)13-11-19/h3-5,7-8,10-13,15-16,20H,2,6,9,14,17H2,1H3
InChIKeyCCEVUICDIZJXSD-UHFFFAOYSA-N
XLogP4.98
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 3229991
2-(4-fluorophenyl)-7-(3-methylpiperidin-1-yl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 3229995
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 (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
CID 95183719
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl (3R)-1-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperidine-3-carboxylate
CID 7745228
ethyl (3S)-1-[5-(2-chlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
CID 93009059
(3S)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 95868489
2-[1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]ethanol
CID 3230012
ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758468
ethyl (3R)-1-[7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93008972

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (CID 3230011) is ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)C1.
What is the InChIKey of ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The InChIKey is CCEVUICDIZJXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-2-33-26(32)20-9-6-14-30(17-20)25-16-22(18-7-4-3-5-8-18)28-24-15-23(29-31(24)25)19-10-12-21(27)13-11-19/h3-5,7-8,10-13,15-16,20H,2,6,9,14,17H2,1H3.
What are the key properties of ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 4.98, 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-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is sourced from PubChem (CID 3230011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).