dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

C20H20ClN3O5 — CID 75254878

IUPACdimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CC(c3cccc(Cl)c3)NN2)cc(C(=O)OC)c1
InChIInChI=1S/C20H20ClN3O5/c1-28-19(26)12-6-13(20(27)29-2)9-15(8-12)22-18(25)17-10-16(23-24-17)11-4-3-5-14(21)7-11/h3-9,16-17,23-24H,10H2,1-2H3,(H,22,25)
InChIKeyNKZSREUECNYYSV-UHFFFAOYSA-N
MW417.85 g/mol
LogP2.46
Rot. Bonds5

About dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 75254878) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID75254878
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Namedimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CC(c3cccc(Cl)c3)NN2)cc(C(=O)OC)c1
InChIInChI=1S/C20H20ClN3O5/c1-28-19(26)12-6-13(20(27)29-2)9-15(8-12)22-18(25)17-10-16(23-24-17)11-4-3-5-14(21)7-11/h3-9,16-17,23-24H,10H2,1-2H3,(H,22,25)
InChIKeyNKZSREUECNYYSV-UHFFFAOYSA-N
XLogP2.46
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N,5-bis(3-chlorophenyl)pyrazolidine-3-carboxamide
CID 75254883
N-(3-carbamoylphenyl)-5-(3-chlorophenyl)pyrazolidine-3-carboxamide
CID 75254869
5-(3-chlorophenyl)-N-(3-methylphenyl)pyrazolidine-3-carboxamide
CID 74623711
5-(3-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxamide
CID 75254901
5-(3-chlorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazolidine-3-carboxamide
CID 52989249
5-(3-chlorophenyl)-N-(3-fluoro-2-methylphenyl)pyrazolidine-3-carboxamide
CID 75254935
5-(3-chlorophenyl)-N-(5-fluoro-2-methylphenyl)pyrazolidine-3-carboxamide
CID 74623810
N-(2-benzoylphenyl)-5-(3-chlorophenyl)pyrazolidine-3-carboxamide
CID 75254865
N-(3-acetylphenyl)-5-phenylpyrazolidine-3-carboxamide
CID 84865436
5-(3-chlorophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrazolidine-3-carboxamide
CID 75254921
methyl 4-[[5-(4-methylphenyl)pyrazolidine-3-carbonyl]amino]benzoate
CID 74486868
methyl 4-[[5-(2-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzoate
CID 74623743

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (CID 75254878) is dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C2CC(c3cccc(Cl)c3)NN2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is NKZSREUECNYYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-28-19(26)12-6-13(20(27)29-2)9-15(8-12)22-18(25)17-10-16(23-24-17)11-4-3-5-14(21)7-11/h3-9,16-17,23-24H,10H2,1-2H3,(H,22,25).
What are the key properties of dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 417.85 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-(3-chlorophenyl)pyrazolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 75254878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).