[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C23H24ClN3O5 — CID 42144871

IUPAC[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1C
InChIInChI=1S/C23H24ClN3O5/c1-5-31-23(30)20-13(2)18(14(3)25-20)17(28)12-32-22(29)19-15(4)26-27(21(19)24)11-16-9-7-6-8-10-16/h6-10,25H,5,11-12H2,1-4H3
InChIKeyUQQZIYZXNWYJDC-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.05
Rot. Bonds8

About [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 42144871) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID42144871
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1C
InChIInChI=1S/C23H24ClN3O5/c1-5-31-23(30)20-13(2)18(14(3)25-20)17(28)12-32-22(29)19-15(4)26-27(21(19)24)11-16-9-7-6-8-10-16/h6-10,25H,5,11-12H2,1-4H3
InChIKeyUQQZIYZXNWYJDC-UHFFFAOYSA-N
XLogP4.05
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4857925
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16593074
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46810859
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 41489883
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557482
(2-morpholin-4-yl-2-oxoethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557432
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
[2-oxo-2-(1-phenylbutylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55365796
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 24526931

Frequently Asked Questions

What is the IUPAC name of [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 42144871) is [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1C.
What is the InChIKey of [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is UQQZIYZXNWYJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-5-31-23(30)20-13(2)18(14(3)25-20)17(28)12-32-22(29)19-15(4)26-27(21(19)24)11-16-9-7-6-8-10-16/h6-10,25H,5,11-12H2,1-4H3.
What are the key properties of [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 457.91 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 42144871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).