trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

C19H20Cl2N2O4 — CID 96524579

IUPACtrans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C[C@H](OC(=O)[C@H]1C[C@@H]1c1cnn(C)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H20Cl2N2O4/c1-3-26-18(24)8-17(11-4-13(20)6-14(21)5-11)27-19(25)16-7-15(16)12-9-22-23(2)10-12/h4-6,9-10,15-17H,3,7-8H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyPDOYMIBJSABFQI-IKGGRYGDSA-N
MW411.29 g/mol
LogP4.07
Rot. Bonds7

About trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 96524579) has the molecular formula C19H20Cl2N2O4 and a molecular weight of 411.29 g/mol. Its IUPAC name is trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
PubChem CID96524579
Molecular FormulaC19H20Cl2N2O4
Molecular Weight411.29 g/mol
Exact Mass410.08
IUPAC Nametrans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C[C@H](OC(=O)[C@H]1C[C@@H]1c1cnn(C)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H20Cl2N2O4/c1-3-26-18(24)8-17(11-4-13(20)6-14(21)5-11)27-19(25)16-7-15(16)12-9-22-23(2)10-12/h4-6,9-10,15-17H,3,7-8H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyPDOYMIBJSABFQI-IKGGRYGDSA-N
XLogP4.07
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (CID 96524579) is trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is CCOC(=O)C[C@H](OC(=O)[C@H]1C[C@@H]1c1cnn(C)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is PDOYMIBJSABFQI-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4/c1-3-26-18(24)8-17(11-4-13(20)6-14(21)5-11)27-19(25)16-7-15(16)12-9-22-23(2)10-12/h4-6,9-10,15-17H,3,7-8H2,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 411.29 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1S)-1-(3,5-dichlorophenyl)-3-ethoxy-3-oxopropyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 96524579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).