ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate

C20H23ClN2O2 — CID 11739857

IUPACethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)N(C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2/c1-4-25-20(24)17-18(14-8-6-5-7-9-14)22(2)23(3)19(17)15-10-12-16(21)13-11-15/h5-13,17-19H,4H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyASTCDHJWZBSCSJ-GUDVDZBRSA-N
MW358.87 g/mol
LogP4.09
Rot. Bonds4

About ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate

ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate (PubChem CID 11739857) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
PubChem CID11739857
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Nameethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)N(C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2/c1-4-25-20(24)17-18(14-8-6-5-7-9-14)22(2)23(3)19(17)15-10-12-16(21)13-11-15/h5-13,17-19H,4H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyASTCDHJWZBSCSJ-GUDVDZBRSA-N
XLogP4.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl (4S,5S)-1-benzyl-2-methyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 70999194
ethyl 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 23270968
ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482826
ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
CID 86721177
ethyl 4-benzyl-6-(4-chlorobenzoyl)-3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2-carboxylate
CID 45482829

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate (CID 11739857) is ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)N(C)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate?
The InChIKey is ASTCDHJWZBSCSJ-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-4-25-20(24)17-18(14-8-6-5-7-9-14)22(2)23(3)19(17)15-10-12-16(21)13-11-15/h5-13,17-19H,4H2,1-3H3/t17-,18-,19-/m1/s1.
What are the key properties of ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate?
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate has a molecular weight of 358.87 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate is sourced from PubChem (CID 11739857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).