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

C21H23FN4O2 — CID 646368

IUPACethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIInChI=1S/C21H23FN4O2/c1-3-28-21(27)15-7-9-25(10-8-15)20-11-14(2)23-19-13-18(24-26(19)20)16-5-4-6-17(22)12-16/h4-6,11-13,15H,3,7-10H2,1-2H3
InChIKeyZZVPDNHZSJXCLH-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.62
Rot. Bonds4

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

ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate (PubChem CID 646368) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
PubChem CID646368
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Nameethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIInChI=1S/C21H23FN4O2/c1-3-28-21(27)15-7-9-25(10-8-15)20-11-14(2)23-19-13-18(24-26(19)20)16-5-4-6-17(22)12-16/h4-6,11-13,15H,3,7-10H2,1-2H3
InChIKeyZZVPDNHZSJXCLH-UHFFFAOYSA-N
XLogP3.62
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate (CID 646368) is ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1.
What is the InChIKey of ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate?
The InChIKey is ZZVPDNHZSJXCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-3-28-21(27)15-7-9-25(10-8-15)20-11-14(2)23-19-13-18(24-26(19)20)16-5-4-6-17(22)12-16/h4-6,11-13,15H,3,7-10H2,1-2H3.
What are the key properties of ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate?
ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 646368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).