[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate

C21H21N3O3 — CID 55424539

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccccc2)n[nH]1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H21N3O3/c1-15(20(25)24(2)14-16-9-5-3-6-10-16)27-21(26)19-13-18(22-23-19)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,22,23)
InChIKeyVNNGRDLGMLHVCQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.28
Rot. Bonds6

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 55424539) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID55424539
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(-c2ccccc2)n[nH]1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H21N3O3/c1-15(20(25)24(2)14-16-9-5-3-6-10-16)27-21(26)19-13-18(22-23-19)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,22,23)
InChIKeyVNNGRDLGMLHVCQ-UHFFFAOYSA-N
XLogP3.28
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
1H-Pyrazole-3-carboxylic acid, 5-phenyl-, ethyl ester
CID 138628
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2085783
[2-oxo-2-(propylamino)ethyl] 1H-indazole-3-carboxylate
CID 2117945
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2425270
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 42601208
Ethyl 3-(4-fluorophenyl)-1h-pyrazole-5-carboxylate
CID 583549
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2998731
[1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 16525542
[2-(3,5-dimethylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2098549

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate (CID 55424539) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate is CC(OC(=O)c1cc(-c2ccccc2)n[nH]1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is VNNGRDLGMLHVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15(20(25)24(2)14-16-9-5-3-6-10-16)27-21(26)19-13-18(22-23-19)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,22,23).
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 55424539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).