3-(4-amino-3-fluorophenyl)butan-2-one;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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

C97H93Cl2F7IN11O13 — CID 160871132

IUPAC3-(4-amino-3-fluorophenyl)butan-2-one;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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)CCc1cc(C2CC2)nn1-c1cccc(Cl)c1)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.NCc1cc(C2CC2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C24H21ClFN3O.C13H14ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4/c1-15(17-7-8-18(14-27)22(26)11-17)24(30)10-9-21-13-23(16-5-6-16)28-29(21)20-4-2-3-19(25)12-20;14-10-2-1-3-11(6-10)17-12(8-15)7-13(16-17)9-4-5-9;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/h2-4,7-8,11-13,15-16H,5-6,9-10H2,1H3;1-3,6-7,9H,4-5,8,15H2;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)
InChIKeySLTRLOSNHITSOM-UHFFFAOYSA-N
MW1951.67 g/mol
LogP22.43
Rot. Bonds24

About 3-(4-amino-3-fluorophenyl)butan-2-one;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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 160871132) has the molecular formula C97H93Cl2F7IN11O13 and a molecular weight of 1951.67 g/mol. Its IUPAC name is 3-(4-amino-3-fluorophenyl)butan-2-one;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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 CID160871132
Molecular FormulaC97H93Cl2F7IN11O13
Molecular Weight1951.67 g/mol
Exact Mass1949.53
IUPAC Name3-(4-amino-3-fluorophenyl)butan-2-one;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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)CCc1cc(C2CC2)nn1-c1cccc(Cl)c1)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.NCc1cc(C2CC2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C24H21ClFN3O.C13H14ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4/c1-15(17-7-8-18(14-27)22(26)11-17)24(30)10-9-21-13-23(16-5-6-16)28-29(21)20-4-2-3-19(25)12-20;14-10-2-1-3-11(6-10)17-12(8-15)7-13(16-17)9-4-5-9;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/h2-4,7-8,11-13,15-16H,5-6,9-10H2,1H3;1-3,6-7,9H,4-5,8,15H2;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)
InChIKeySLTRLOSNHITSOM-UHFFFAOYSA-N
XLogP22.43
TPSA405.28 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001951.67
LogP ≤ 522.43
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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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 160871132) is 3-(4-amino-3-fluorophenyl)butan-2-one;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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)CCc1cc(C2CC2)nn1-c1cccc(Cl)c1)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.NCc1cc(C2CC2)nn1-c1cccc(Cl)c1.
What is the InChIKey of 3-(4-amino-3-fluorophenyl)butan-2-one;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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 SLTRLOSNHITSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O.C13H14ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4/c1-15(17-7-8-18(14-27)22(26)11-17)24(30)10-9-21-13-23(16-5-6-16)28-29(21)20-4-2-3-19(25)12-20;14-10-2-1-3-11(6-10)17-12(8-15)7-13(16-17)9-4-5-9;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/h2-4,7-8,11-13,15-16H,5-6,9-10H2,1H3;1-3,6-7,9H,4-5,8,15H2;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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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 1951.67 g/mol, XLogP of 22.43, 24 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;[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine;4-[5-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-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 160871132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).