[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C26H18ClN3O3 — CID 4857146

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H18ClN3O3/c27-18-12-10-17(11-13-18)25-22(15-30(29-25)19-6-2-1-3-7-19)26(32)33-16-24(31)21-14-28-23-9-5-4-8-20(21)23/h1-15,28H,16H2
InChIKeyWHXAMUXBEBRKPU-UHFFFAOYSA-N
MW455.90 g/mol
LogP5.71
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 4857146) has the molecular formula C26H18ClN3O3 and a molecular weight of 455.90 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID4857146
Molecular FormulaC26H18ClN3O3
Molecular Weight455.90 g/mol
Exact Mass455.10
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H18ClN3O3/c27-18-12-10-17(11-13-18)25-22(15-30(29-25)19-6-2-1-3-7-19)26(32)33-16-24(31)21-14-28-23-9-5-4-8-20(21)23/h1-15,28H,16H2
InChIKeyWHXAMUXBEBRKPU-UHFFFAOYSA-N
XLogP5.71
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[2-(dicyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 3899156
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2453233
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6179575
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4603093
(1-phenylethenylamino) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2339151
CID 67048003
CID 67048003
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2689726

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 4857146) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is WHXAMUXBEBRKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3/c27-18-12-10-17(11-13-18)25-22(15-30(29-25)19-6-2-1-3-7-19)26(32)33-16-24(31)21-14-28-23-9-5-4-8-20(21)23/h1-15,28H,16H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4857146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).