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

C17H28N4O2 — CID 78318385

IUPACmethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CN2CCC(n3nc(C)cc3C)C2)CC1
InChIInChI=1S/C17H28N4O2/c1-13-10-14(2)21(18-13)16-6-7-19(12-16)11-15-4-8-20(9-5-15)17(22)23-3/h10,15-16H,4-9,11-12H2,1-3H3
InChIKeyFPGLXZNMOWDCPS-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.23
Rot. Bonds3

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

methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 78318385) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID78318385
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Namemethyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CN2CCC(n3nc(C)cc3C)C2)CC1
InChIInChI=1S/C17H28N4O2/c1-13-10-14(2)21(18-13)16-6-7-19(12-16)11-15-4-8-20(9-5-15)17(22)23-3/h10,15-16H,4-9,11-12H2,1-3H3
InChIKeyFPGLXZNMOWDCPS-UHFFFAOYSA-N
XLogP2.23
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 78318385) is methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is COC(=O)N1CCC(CN2CCC(n3nc(C)cc3C)C2)CC1.
What is the InChIKey of methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is FPGLXZNMOWDCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13-10-14(2)21(18-13)16-6-7-19(12-16)11-15-4-8-20(9-5-15)17(22)23-3/h10,15-16H,4-9,11-12H2,1-3H3.
What are the key properties of methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 78318385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).