ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate

C18H22ClN3O2 — CID 1488663

IUPACethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)12-22-9-7-14(8-10-22)17-11-16(20-21-17)13-3-5-15(19)6-4-13/h3-6,11,14H,2,7-10,12H2,1H3,(H,20,21)
InChIKeyHWEULVNWMJACHM-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate

ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate (PubChem CID 1488663) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate
PubChem CID1488663
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nameethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)12-22-9-7-14(8-10-22)17-11-16(20-21-17)13-3-5-15(19)6-4-13/h3-6,11,14H,2,7-10,12H2,1H3,(H,20,21)
InChIKeyHWEULVNWMJACHM-UHFFFAOYSA-N
XLogP3.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate (CID 1488663) is ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate?
The InChIKey is HWEULVNWMJACHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-2-24-18(23)12-22-9-7-14(8-10-22)17-11-16(20-21-17)13-3-5-15(19)6-4-13/h3-6,11,14H,2,7-10,12H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate has a molecular weight of 347.85 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 1488663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).