[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C18H22ClN3O4 — CID 8737055

IUPAC[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C18H22ClN3O4/c1-12-15(18(24)26-13(2)17(23)20-9-10-25-3)16(19)22(21-12)11-14-7-5-4-6-8-14/h4-8,13H,9-11H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyRYOVMFROTPBRCU-CYBMUJFWSA-N
MW379.84 g/mol
LogP2.20
Rot. Bonds8

About [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 8737055) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID8737055
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C18H22ClN3O4/c1-12-15(18(24)26-13(2)17(23)20-9-10-25-3)16(19)22(21-12)11-14-7-5-4-6-8-14/h4-8,13H,9-11H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyRYOVMFROTPBRCU-CYBMUJFWSA-N
XLogP2.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8737066
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417733
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914075
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575835
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55420634
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417736
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417737
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2119493
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4828798
1-benzyl-5-chloro-3-methyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]pyrazole-4-carboxamide
CID 9227721
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2114943

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 8737055) is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is COCCNC(=O)[C@@H](C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl.
What is the InChIKey of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is RYOVMFROTPBRCU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-12-15(18(24)26-13(2)17(23)20-9-10-25-3)16(19)22(21-12)11-14-7-5-4-6-8-14/h4-8,13H,9-11H2,1-3H3,(H,20,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 8737055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).