ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C18H31N5O2 — CID 29153603

IUPACethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(Cc3cnn(C)c3C)C2)CC1
InChIInChI=1S/C18H31N5O2/c1-4-25-18(24)23-10-8-22(9-11-23)17-6-5-7-21(14-17)13-16-12-19-20(3)15(16)2/h12,17H,4-11,13-14H2,1-3H3/t17-/m1/s1
InChIKeyJZSAXGCWTIQOMG-QGZVFWFLSA-N
MW349.48 g/mol
LogP1.47
Rot. Bonds4

About ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 29153603) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID29153603
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nameethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(Cc3cnn(C)c3C)C2)CC1
InChIInChI=1S/C18H31N5O2/c1-4-25-18(24)23-10-8-22(9-11-23)17-6-5-7-21(14-17)13-16-12-19-20(3)15(16)2/h12,17H,4-11,13-14H2,1-3H3/t17-/m1/s1
InChIKeyJZSAXGCWTIQOMG-QGZVFWFLSA-N
XLogP1.47
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 29153603) is ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H]2CCCN(Cc3cnn(C)c3C)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is JZSAXGCWTIQOMG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-4-25-18(24)23-10-8-22(9-11-23)17-6-5-7-21(14-17)13-16-12-19-20(3)15(16)2/h12,17H,4-11,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 29153603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).