methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate

C13H21N3O2 — CID 97066427

IUPACmethyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1cnn(C)c1C
InChIInChI=1S/C13H21N3O2/c1-10-11(8-14-15(10)2)9-16-7-5-4-6-12(16)13(17)18-3/h8,12H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyIQMPXCOJGYOUEI-LBPRGKRZSA-N
MW251.33 g/mol
LogP1.26
Rot. Bonds3

About methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate

methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate (PubChem CID 97066427) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate
PubChem CID97066427
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1cnn(C)c1C
InChIInChI=1S/C13H21N3O2/c1-10-11(8-14-15(10)2)9-16-7-5-4-6-12(16)13(17)18-3/h8,12H,4-7,9H2,1-3H3/t12-/m0/s1
InChIKeyIQMPXCOJGYOUEI-LBPRGKRZSA-N
XLogP1.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate (CID 97066427) is methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1Cc1cnn(C)c1C.
What is the InChIKey of methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate?
The InChIKey is IQMPXCOJGYOUEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-11(8-14-15(10)2)9-16-7-5-4-6-12(16)13(17)18-3/h8,12H,4-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate?
methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 97066427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).