methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate

C15H21ClN2O4 — CID 133212938

IUPACmethyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate
SMILESCCOc1cc(OCC)c(C2CC(C(=O)OC)NN2)cc1Cl
InChIInChI=1S/C15H21ClN2O4/c1-4-21-13-8-14(22-5-2)10(16)6-9(13)11-7-12(18-17-11)15(19)20-3/h6,8,11-12,17-18H,4-5,7H2,1-3H3
InChIKeyLMKVKGYXUQMCHL-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.22
Rot. Bonds6

About methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate

methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate (PubChem CID 133212938) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate
PubChem CID133212938
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Namemethyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate
SMILESCCOc1cc(OCC)c(C2CC(C(=O)OC)NN2)cc1Cl
InChIInChI=1S/C15H21ClN2O4/c1-4-21-13-8-14(22-5-2)10(16)6-9(13)11-7-12(18-17-11)15(19)20-3/h6,8,11-12,17-18H,4-5,7H2,1-3H3
InChIKeyLMKVKGYXUQMCHL-UHFFFAOYSA-N
XLogP2.22
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate?
The IUPAC name of methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate (CID 133212938) is methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate.
What is the SMILES notation for methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate?
The canonical SMILES for methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate is CCOc1cc(OCC)c(C2CC(C(=O)OC)NN2)cc1Cl.
What is the InChIKey of methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate?
The InChIKey is LMKVKGYXUQMCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-4-21-13-8-14(22-5-2)10(16)6-9(13)11-7-12(18-17-11)15(19)20-3/h6,8,11-12,17-18H,4-5,7H2,1-3H3.
What are the key properties of methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate?
methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate has a molecular weight of 328.80 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chloro-2,4-diethoxyphenyl)pyrazolidine-3-carboxylate is sourced from PubChem (CID 133212938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).