ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

C18H30N4O2 — CID 78318386

IUPACethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC(n3nc(C)cc3C)C2)CC1
InChIInChI=1S/C18H30N4O2/c1-4-24-18(23)21-9-5-16(6-10-21)12-20-8-7-17(13-20)22-15(3)11-14(2)19-22/h11,16-17H,4-10,12-13H2,1-3H3
InChIKeyALSIMRULFADWHS-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.62
Rot. Bonds4

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

ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 78318386) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID78318386
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nameethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC(n3nc(C)cc3C)C2)CC1
InChIInChI=1S/C18H30N4O2/c1-4-24-18(23)21-9-5-16(6-10-21)12-20-8-7-17(13-20)22-15(3)11-14(2)19-22/h11,16-17H,4-10,12-13H2,1-3H3
InChIKeyALSIMRULFADWHS-UHFFFAOYSA-N
XLogP2.62
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 78318386) is ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CCC(n3nc(C)cc3C)C2)CC1.
What is the InChIKey of ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ALSIMRULFADWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-4-24-18(23)21-9-5-16(6-10-21)12-20-8-7-17(13-20)22-15(3)11-14(2)19-22/h11,16-17H,4-10,12-13H2,1-3H3.
What are the key properties of ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 78318386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).