ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate

C22H35N5O2 — CID 74551814

IUPACethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN1CCCC(N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H35N5O2/c1-2-29-22(28)21-18(15-23-24-21)16-25-10-6-9-20(17-25)27-13-11-26(12-14-27)19-7-4-3-5-8-19/h3-5,7-8,18,20-21,23-24H,2,6,9-17H2,1H3
InChIKeyQNNXAOMIRGGAPC-UHFFFAOYSA-N
MW401.56 g/mol
LogP0.93
Rot. Bonds6

About ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate

ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate (PubChem CID 74551814) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate
PubChem CID74551814
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Nameethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN1CCCC(N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H35N5O2/c1-2-29-22(28)21-18(15-23-24-21)16-25-10-6-9-20(17-25)27-13-11-26(12-14-27)19-7-4-3-5-8-19/h3-5,7-8,18,20-21,23-24H,2,6,9-17H2,1H3
InChIKeyQNNXAOMIRGGAPC-UHFFFAOYSA-N
XLogP0.93
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate (CID 74551814) is ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate is CCOC(=O)C1NNCC1CN1CCCC(N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
The InChIKey is QNNXAOMIRGGAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-2-29-22(28)21-18(15-23-24-21)16-25-10-6-9-20(17-25)27-13-11-26(12-14-27)19-7-4-3-5-8-19/h3-5,7-8,18,20-21,23-24H,2,6,9-17H2,1H3.
What are the key properties of ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate has a molecular weight of 401.56 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate is sourced from PubChem (CID 74551814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).