[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate

C19H26BrN3O3 — CID 52973025

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate
SMILESCN(C(=O)COC(=O)C1CC(c2ccc(Br)cc2)NN1)C1CCCCC1
InChIInChI=1S/C19H26BrN3O3/c1-23(15-5-3-2-4-6-15)18(24)12-26-19(25)17-11-16(21-22-17)13-7-9-14(20)10-8-13/h7-10,15-17,21-22H,2-6,11-12H2,1H3
InChIKeyUGDGRMWDIAMYDQ-UHFFFAOYSA-N
MW424.34 g/mol
LogP2.69
Rot. Bonds5

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate (PubChem CID 52973025) has the molecular formula C19H26BrN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate
PubChem CID52973025
Molecular FormulaC19H26BrN3O3
Molecular Weight424.34 g/mol
Exact Mass423.12
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate
SMILESCN(C(=O)COC(=O)C1CC(c2ccc(Br)cc2)NN1)C1CCCCC1
InChIInChI=1S/C19H26BrN3O3/c1-23(15-5-3-2-4-6-15)18(24)12-26-19(25)17-11-16(21-22-17)13-7-9-14(20)10-8-13/h7-10,15-17,21-22H,2-6,11-12H2,1H3
InChIKeyUGDGRMWDIAMYDQ-UHFFFAOYSA-N
XLogP2.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate (CID 52973025) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate is CN(C(=O)COC(=O)C1CC(c2ccc(Br)cc2)NN1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate?
The InChIKey is UGDGRMWDIAMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O3/c1-23(15-5-3-2-4-6-15)18(24)12-26-19(25)17-11-16(21-22-17)13-7-9-14(20)10-8-13/h7-10,15-17,21-22H,2-6,11-12H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate has a molecular weight of 424.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(4-bromophenyl)pyrazolidine-3-carboxylate is sourced from PubChem (CID 52973025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).