[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C19H22ClN3O4 — CID 5137790

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NCC1CCCO1
InChIInChI=1S/C19H22ClN3O4/c1-13-17(18(20)23(22-13)11-14-6-3-2-4-7-14)19(25)27-12-16(24)21-10-15-8-5-9-26-15/h2-4,6-7,15H,5,8-12H2,1H3,(H,21,24)
InChIKeyYXAMPDBQZUTDIW-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.35
Rot. Bonds7

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 5137790) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID5137790
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NCC1CCCO1
InChIInChI=1S/C19H22ClN3O4/c1-13-17(18(20)23(22-13)11-14-6-3-2-4-7-14)19(25)27-12-16(24)21-10-15-8-5-9-26-15/h2-4,6-7,15H,5,8-12H2,1H3,(H,21,24)
InChIKeyYXAMPDBQZUTDIW-UHFFFAOYSA-N
XLogP2.35
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3550569
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16279506
[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-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 3310419
[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
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 25163623

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 5137790) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is YXAMPDBQZUTDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-13-17(18(20)23(22-13)11-14-6-3-2-4-7-14)19(25)27-12-16(24)21-10-15-8-5-9-26-15/h2-4,6-7,15H,5,8-12H2,1H3,(H,21,24).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 5137790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).