ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate

C17H23N5O2 — CID 4901862

IUPACethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(-n3nc(C)cc3C)ncn2)C1
InChIInChI=1S/C17H23N5O2/c1-4-24-17(23)14-6-5-7-21(10-14)15-9-16(19-11-18-15)22-13(3)8-12(2)20-22/h8-9,11,14H,4-7,10H2,1-3H3
InChIKeyWTXITQCVBAHFBT-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.06
Rot. Bonds4

About ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 4901862) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID4901862
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Nameethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(-n3nc(C)cc3C)ncn2)C1
InChIInChI=1S/C17H23N5O2/c1-4-24-17(23)14-6-5-7-21(10-14)15-9-16(19-11-18-15)22-13(3)8-12(2)20-22/h8-9,11,14H,4-7,10H2,1-3H3
InChIKeyWTXITQCVBAHFBT-UHFFFAOYSA-N
XLogP2.06
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate (CID 4901862) is ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc(-n3nc(C)cc3C)ncn2)C1.
What is the InChIKey of ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is WTXITQCVBAHFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-4-24-17(23)14-6-5-7-21(10-14)15-9-16(19-11-18-15)22-13(3)8-12(2)20-22/h8-9,11,14H,4-7,10H2,1-3H3.
What are the key properties of ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 4901862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).