(2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C18H20ClN3O3 — CID 2107871

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C18H20ClN3O3/c1-13-16(18(24)25-12-15(23)21-9-5-6-10-21)17(19)22(20-13)11-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyAZTKXZSWASNOFE-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.67
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

(2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 2107871) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID2107871
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C18H20ClN3O3/c1-13-16(18(24)25-12-15(23)21-9-5-6-10-21)17(19)22(20-13)11-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyAZTKXZSWASNOFE-UHFFFAOYSA-N
XLogP2.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3550569
[2-(N-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3940515
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2112542
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2572841
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4300117
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 4538195
[1-(Carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4780012
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 5851070
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 16276957
Cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2126193
2-((1,1-Dioxidotetrahydrothiophen-3-yl)amino)-2-oxoethyl 1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 3963201

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 2107871) is (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCCC1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is AZTKXZSWASNOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-13-16(18(24)25-12-15(23)21-9-5-6-10-21)17(19)22(20-13)11-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
(2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2107871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).