3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride

C87H85ClF4N12O17 — CID 167603952

IUPAC3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride
SMILESCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1cccc(F)c1.COC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1cccc(F)c1.COC(=O)C(O)C(N)Cc1ccccc1.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)O)c(-c2cccc(F)c2)n1
InChIInChI=1S/C22H22FN3O4.C22H20FN3O4.C21H18FN3O4.C11H9FN2O2.C11H15NO3.ClH/c2*1-26-13-17(19(25-26)15-9-6-10-16(23)12-15)21(28)24-18(20(27)22(29)30-2)11-14-7-4-3-5-8-14;1-25-12-16(18(24-25)14-8-5-9-15(22)11-14)20(27)23-17(19(26)21(28)29)10-13-6-3-2-4-7-13;1-14-6-9(11(15)16)10(13-14)7-3-2-4-8(12)5-7;1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8;/h3-10,12-13,18,20,27H,11H2,1-2H3,(H,24,28);3-10,12-13,18H,11H2,1-2H3,(H,24,28);2-9,11-12,17H,10H2,1H3,(H,23,27)(H,28,29);2-6H,1H3,(H,15,16);2-6,9-10,13H,7,12H2,1H3;1H
InChIKeyNHTZQKKPWAVNAN-UHFFFAOYSA-N
MW1682.15 g/mol
LogP9.07
Rot. Bonds27

About 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride

3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride (PubChem CID 167603952) has the molecular formula C87H85ClF4N12O17 and a molecular weight of 1682.15 g/mol. Its IUPAC name is 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Name3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride
PubChem CID167603952
Molecular FormulaC87H85ClF4N12O17
Molecular Weight1682.15 g/mol
Exact Mass1680.58
IUPAC Name3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride
SMILESCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1cccc(F)c1.COC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1cccc(F)c1.COC(=O)C(O)C(N)Cc1ccccc1.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)O)c(-c2cccc(F)c2)n1
InChIInChI=1S/C22H22FN3O4.C22H20FN3O4.C21H18FN3O4.C11H9FN2O2.C11H15NO3.ClH/c2*1-26-13-17(19(25-26)15-9-6-10-16(23)12-15)21(28)24-18(20(27)22(29)30-2)11-14-7-4-3-5-8-14;1-25-12-16(18(24-25)14-8-5-9-15(22)11-14)20(27)23-17(19(26)21(28)29)10-13-6-3-2-4-7-13;1-14-6-9(11(15)16)10(13-14)7-3-2-4-8(12)5-7;1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8;/h3-10,12-13,18,20,27H,11H2,1-2H3,(H,24,28);3-10,12-13,18H,11H2,1-2H3,(H,24,28);2-9,11-12,17H,10H2,1H3,(H,23,27)(H,28,29);2-6H,1H3,(H,15,16);2-6,9-10,13H,7,12H2,1H3;1H
InChIKeyNHTZQKKPWAVNAN-UHFFFAOYSA-N
XLogP9.07
TPSA412.70 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.15
LogP ≤ 59.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride with MolForge

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069
1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
CID 159069154
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;deuteriomethylphosphane;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;methane
CID 167575695
3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid
CID 158883453
3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
CID 153385879
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluorophenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3-fluorophenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylphenyl)pyrazole-4-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-phenylpyrazole-4-carboxamide)
CID 157210006
sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride
CID 167641559
N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134397577

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride?
The IUPAC name of 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride (CID 167603952) is 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride.
What is the SMILES notation for 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride?
The canonical SMILES for 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride is COC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1cccc(F)c1.COC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1cccc(F)c1.COC(=O)C(O)C(N)Cc1ccccc1.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)O)c(-c2cccc(F)c2)n1.
What is the InChIKey of 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride?
The InChIKey is NHTZQKKPWAVNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4.C22H20FN3O4.C21H18FN3O4.C11H9FN2O2.C11H15NO3.ClH/c2*1-26-13-17(19(25-26)15-9-6-10-16(23)12-15)21(28)24-18(20(27)22(29)30-2)11-14-7-4-3-5-8-14;1-25-12-16(18(24-25)14-8-5-9-15(22)11-14)20(27)23-17(19(26)21(28)29)10-13-6-3-2-4-7-13;1-14-6-9(11(15)16)10(13-14)7-3-2-4-8(12)5-7;1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8;/h3-10,12-13,18,20,27H,11H2,1-2H3,(H,24,28);3-10,12-13,18H,11H2,1-2H3,(H,24,28);2-9,11-12,17H,10H2,1H3,(H,23,27)(H,28,29);2-6H,1H3,(H,15,16);2-6,9-10,13H,7,12H2,1H3;1H.
What are the key properties of 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride?
3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride has a molecular weight of 1682.15 g/mol, XLogP of 9.07, 27 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride is sourced from PubChem (CID 167603952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).