ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate

C12H19N3O2 — CID 52906705

IUPACethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)14-8-4-11(5-9-14)10-15-7-3-6-13-15/h3,6-7,11H,2,4-5,8-10H2,1H3
InChIKeyNZDKZIHVVSEHKA-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.75
Rot. Bonds3

About ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate

ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 52906705) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate
PubChem CID52906705
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)14-8-4-11(5-9-14)10-15-7-3-6-13-15/h3,6-7,11H,2,4-5,8-10H2,1H3
InChIKeyNZDKZIHVVSEHKA-UHFFFAOYSA-N
XLogP1.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10030012, Example 81
CID 78318447
US10030012, Example 82
CID 78318448
US10030012, Example 4
CID 78318736
tert-butyl 4-((4-bromo-1H-pyrazol-1-yl)methyl)piperidine-1-carboxylate
CID 67084521
1-[4-(Diethylaminomethyl)piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 53519876
isopropyl 2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinecarboxylate
CID 56888488
1-(4-Methoxypiperidin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 71943645
tert-Butyl 4-[2-(1H-pyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 52903976
US10030012, Example 29
CID 78318935
ethyl 4-(2-(1H-pyrazol-1-yl)ethyl)piperazine-1-carboxylate
CID 52331543
1-(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)ethanone
CID 52906688
ethyl 4-(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)-4-oxobutanoate
CID 52906692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate (CID 52906705) is ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate is CCOC(=O)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate?
The InChIKey is NZDKZIHVVSEHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-17-12(16)14-8-4-11(5-9-14)10-15-7-3-6-13-15/h3,6-7,11H,2,4-5,8-10H2,1H3.
What are the key properties of ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate?
ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyrazol-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 52906705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).