[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate

C20H15Cl2N3O3 — CID 56808978

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1[nH]c2ccc(Cl)cc2c1Cl
InChIInChI=1S/C20H15Cl2N3O3/c21-13-6-7-16-14(10-13)18(22)19(23-16)20(27)28-11-17(26)25-9-8-15(24-25)12-4-2-1-3-5-12/h1-7,10,23H,8-9,11H2
InChIKeyIDZGHUTUFNNVFZ-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.27
Rot. Bonds4

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate (PubChem CID 56808978) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate
PubChem CID56808978
Molecular FormulaC20H15Cl2N3O3
Molecular Weight416.26 g/mol
Exact Mass415.05
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1[nH]c2ccc(Cl)cc2c1Cl
InChIInChI=1S/C20H15Cl2N3O3/c21-13-6-7-16-14(10-13)18(22)19(23-16)20(27)28-11-17(26)25-9-8-15(24-25)12-4-2-1-3-5-12/h1-7,10,23H,8-9,11H2
InChIKeyIDZGHUTUFNNVFZ-UHFFFAOYSA-N
XLogP4.27
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-chlorobenzoate
CID 7506487
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(2,4-dichlorophenyl)acetate
CID 7763347
2-(2,5-dichlorophenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7531928
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
CID 7146966
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] pyridine-3-carboxylate
CID 9414174
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-hydroxy-4-methylbenzoate
CID 7568609
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,5-dimethoxybenzoate
CID 7587084
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666458
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404923
N-[(3-chlorophenyl)methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 17445323
2-(4-methylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134011024

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate (CID 56808978) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate is O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1[nH]c2ccc(Cl)cc2c1Cl.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate?
The InChIKey is IDZGHUTUFNNVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c21-13-6-7-16-14(10-13)18(22)19(23-16)20(27)28-11-17(26)25-9-8-15(24-25)12-4-2-1-3-5-12/h1-7,10,23H,8-9,11H2.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate has a molecular weight of 416.26 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,5-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 56808978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).