ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate

C15H19FN6O2 — CID 168824107

IUPACethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C)c1-c1nc(N2CCNCC2)ncc1F
InChIInChI=1S/C15H19FN6O2/c1-3-24-14(23)13-11(9(2)20-21-13)12-10(16)8-18-15(19-12)22-6-4-17-5-7-22/h8,17H,3-7H2,1-2H3,(H,20,21)
InChIKeyJJHIQJLIHBPRFD-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.90
Rot. Bonds4

About ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate

ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 168824107) has the molecular formula C15H19FN6O2 and a molecular weight of 334.36 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate
PubChem CID168824107
Molecular FormulaC15H19FN6O2
Molecular Weight334.36 g/mol
Exact Mass334.16
IUPAC Nameethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C)c1-c1nc(N2CCNCC2)ncc1F
InChIInChI=1S/C15H19FN6O2/c1-3-24-14(23)13-11(9(2)20-21-13)12-10(16)8-18-15(19-12)22-6-4-17-5-7-22/h8,17H,3-7H2,1-2H3,(H,20,21)
InChIKeyJJHIQJLIHBPRFD-UHFFFAOYSA-N
XLogP0.90
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate (CID 168824107) is ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(C)c1-c1nc(N2CCNCC2)ncc1F.
What is the InChIKey of ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is JJHIQJLIHBPRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O2/c1-3-24-14(23)13-11(9(2)20-21-13)12-10(16)8-18-15(19-12)22-6-4-17-5-7-22/h8,17H,3-7H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate?
ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 334.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 168824107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).