ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate

C16H20FN5O2 — CID 168823458

IUPACethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-n3cc(C)cn3)c2F)CC1
InChIInChI=1S/C16H20FN5O2/c1-3-24-16(23)12-4-6-21(7-5-12)14-13(17)15(19-10-18-14)22-9-11(2)8-20-22/h8-10,12H,3-7H2,1-2H3
InChIKeyDPKXIOKEJRCFCR-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.89
Rot. Bonds4

About ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 168823458) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID168823458
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Nameethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(-n3cc(C)cn3)c2F)CC1
InChIInChI=1S/C16H20FN5O2/c1-3-24-16(23)12-4-6-21(7-5-12)14-13(17)15(19-10-18-14)22-9-11(2)8-20-22/h8-10,12H,3-7H2,1-2H3
InChIKeyDPKXIOKEJRCFCR-UHFFFAOYSA-N
XLogP1.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate (CID 168823458) is ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(-n3cc(C)cn3)c2F)CC1.
What is the InChIKey of ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is DPKXIOKEJRCFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-3-24-16(23)12-4-6-21(7-5-12)14-13(17)15(19-10-18-14)22-9-11(2)8-20-22/h8-10,12H,3-7H2,1-2H3.
What are the key properties of ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-fluoro-6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168823458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).