3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile

C93H89Cl2F7IN11O13 — CID 157426023

IUPAC3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile
SMILESCC(=O)C(C)c1ccc(C#N)c(F)c1.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H19ClFN3O.C11H12ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4/c1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)14)9-3-4-10(6-13)11(12)5-9;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8;1-6(10(13)14)7-2-3-8(5-12)9(11)4-7;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11(14)15)7(10)4-6/h3-7,10-12,15H,8-9H2,1-2H3;2-6H,7,13H2,1H3;3-5,7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,1H3,(H,12,13)
InChIKeyBPYVSBHMJNAJST-UHFFFAOYSA-N
MW1899.59 g/mol
LogP21.29
Rot. Bonds22

About 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile

3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile (PubChem CID 157426023) has the molecular formula C93H89Cl2F7IN11O13 and a molecular weight of 1899.59 g/mol. Its IUPAC name is 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile
PubChem CID157426023
Molecular FormulaC93H89Cl2F7IN11O13
Molecular Weight1899.59 g/mol
Exact Mass1897.50
IUPAC Name3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile
SMILESCC(=O)C(C)c1ccc(C#N)c(F)c1.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H19ClFN3O.C11H12ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4/c1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)14)9-3-4-10(6-13)11(12)5-9;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8;1-6(10(13)14)7-2-3-8(5-12)9(11)4-7;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11(14)15)7(10)4-6/h3-7,10-12,15H,8-9H2,1-2H3;2-6H,7,13H2,1H3;3-5,7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,1H3,(H,12,13)
InChIKeyBPYVSBHMJNAJST-UHFFFAOYSA-N
XLogP21.29
TPSA405.28 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.59
LogP ≤ 521.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?
The IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile (CID 157426023) is 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile.
What is the SMILES notation for 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?
The canonical SMILES for 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile is CC(=O)C(C)c1ccc(C#N)c(F)c1.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?
The InChIKey is BPYVSBHMJNAJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O.C11H12ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4/c1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)14)9-3-4-10(6-13)11(12)5-9;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8;1-6(10(13)14)7-2-3-8(5-12)9(11)4-7;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11(14)15)7(10)4-6/h3-7,10-12,15H,8-9H2,1-2H3;2-6H,7,13H2,1H3;3-5,7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,1H3,(H,12,13).
What are the key properties of 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?
3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile has a molecular weight of 1899.59 g/mol, XLogP of 21.29, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile is sourced from PubChem (CID 157426023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).