ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

C41H50N8O5 — CID 160554821

IUPACethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(C(C)c2ccccc2)n1.Cc1cc(C(=O)C[C@@H]2CCN(C#N)C2)nn1C(C)c1ccccc1
InChIInChI=1S/C19H22N4O.C15H18N2O2.C7H10N2O2/c1-14-10-18(19(24)11-16-8-9-22(12-16)13-20)21-23(14)15(2)17-6-4-3-5-7-17;1-4-19-15(18)14-10-11(2)17(16-14)12(3)13-8-6-5-7-9-13;1-3-11-7(10)6-4-5(2)8-9-6/h3-7,10,15-16H,8-9,11-12H2,1-2H3;5-10,12H,4H2,1-3H3;4H,3H2,1-2H3,(H,8,9)/t15?,16-;;/m0../s1
InChIKeyQYNRIARWIIGIQL-AWESVXIMSA-N
MW734.90 g/mol
LogP7.05
Rot. Bonds11

About ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (PubChem CID 160554821) has the molecular formula C41H50N8O5 and a molecular weight of 734.90 g/mol. Its IUPAC name is ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Nameethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
PubChem CID160554821
Molecular FormulaC41H50N8O5
Molecular Weight734.90 g/mol
Exact Mass734.39
IUPAC Nameethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(C(C)c2ccccc2)n1.Cc1cc(C(=O)C[C@@H]2CCN(C#N)C2)nn1C(C)c1ccccc1
InChIInChI=1S/C19H22N4O.C15H18N2O2.C7H10N2O2/c1-14-10-18(19(24)11-16-8-9-22(12-16)13-20)21-23(14)15(2)17-6-4-3-5-7-17;1-4-19-15(18)14-10-11(2)17(16-14)12(3)13-8-6-5-7-9-13;1-3-11-7(10)6-4-5(2)8-9-6/h3-7,10,15-16H,8-9,11-12H2,1-2H3;5-10,12H,4H2,1-3H3;4H,3H2,1-2H3,(H,8,9)/t15?,16-;;/m0../s1
InChIKeyQYNRIARWIIGIQL-AWESVXIMSA-N
XLogP7.05
TPSA161.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile 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

ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate
CID 68654735
Ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 144684664
potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
CID 157394827
1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 158872495
1-bromo-2-methoxyethane;methane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 159233542
1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 159540019
ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 159559026
ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
CID 159731321
2-methylpropyl 1H-indazole-3-carboxylate;2-methylpropyl 1-propan-2-ylindazole-3-carboxylate
CID 160288288
ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 160584582
ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane
CID 160711120
potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 3-methyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
CID 161683777

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The IUPAC name of ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (CID 160554821) is ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(C(C)c2ccccc2)n1.Cc1cc(C(=O)C[C@@H]2CCN(C#N)C2)nn1C(C)c1ccccc1.
What is the InChIKey of ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The InChIKey is QYNRIARWIIGIQL-AWESVXIMSA-N. The full InChI is InChI=1S/C19H22N4O.C15H18N2O2.C7H10N2O2/c1-14-10-18(19(24)11-16-8-9-22(12-16)13-20)21-23(14)15(2)17-6-4-3-5-7-17;1-4-19-15(18)14-10-11(2)17(16-14)12(3)13-8-6-5-7-9-13;1-3-11-7(10)6-4-5(2)8-9-6/h3-7,10,15-16H,8-9,11-12H2,1-2H3;5-10,12H,4H2,1-3H3;4H,3H2,1-2H3,(H,8,9)/t15?,16-;;/m0../s1.
What are the key properties of ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile has a molecular weight of 734.90 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;(3S)-3-[2-[5-methyl-1-(1-phenylethyl)pyrazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 160554821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).