ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C23H33N5O2 — CID 45199511

IUPACethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cc(C)ccc3-n3cccn3)C2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-30-23(29)27-14-12-26(13-15-27)21-6-4-10-25(18-21)17-20-16-19(2)7-8-22(20)28-11-5-9-24-28/h5,7-9,11,16,21H,3-4,6,10,12-15,17-18H2,1-2H3
InChIKeyIWECJVCUMHRYPR-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.92
Rot. Bonds5

About ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45199511) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45199511
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Nameethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3cc(C)ccc3-n3cccn3)C2)CC1
InChIInChI=1S/C23H33N5O2/c1-3-30-23(29)27-14-12-26(13-15-27)21-6-4-10-25(18-21)17-20-16-19(2)7-8-22(20)28-11-5-9-24-28/h5,7-9,11,16,21H,3-4,6,10,12-15,17-18H2,1-2H3
InChIKeyIWECJVCUMHRYPR-UHFFFAOYSA-N
XLogP2.92
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45199511) is ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(Cc3cc(C)ccc3-n3cccn3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is IWECJVCUMHRYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-3-30-23(29)27-14-12-26(13-15-27)21-6-4-10-25(18-21)17-20-16-19(2)7-8-22(20)28-11-5-9-24-28/h5,7-9,11,16,21H,3-4,6,10,12-15,17-18H2,1-2H3.
What are the key properties of ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45199511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).