3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol

C71H84BrCl3F3N13O6 — CID 157129580

IUPAC3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol
SMILESCC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1.CC1=C(Cl)C(C(C)(C)O)=NC1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)C)C1=O.CC1=NC(C2CCN(c3cnn(-c4ccc(F)cc4)c3C(C)C)C2=O)C(C(C)(C)O)=C1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl
InChIInChI=1S/2C24H28ClFN4O2.C16H17BrFN3O.C7H11ClN2O/c1-13(2)22-18(12-27-30(22)16-8-6-15(26)7-9-16)29-11-10-17(23(29)31)21-19(24(4,5)32)20(25)14(3)28-21;1-13(2)21-18(12-27-30(21)16-8-6-15(26)7-9-16)29-11-10-17(23(29)31)20-14(3)19(25)22(28-20)24(4,5)32;1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12;1-4-5(8)6(10-9-4)7(2,3)11/h6-9,12-13,17,21,32H,10-11H2,1-5H3;6-9,12-13,17,20,32H,10-11H2,1-5H3;3-6,9-10,13H,7-8H2,1-2H3;11H,1-3H3,(H,9,10)
InChIKeyAIXDROWTAILSQX-UHFFFAOYSA-N
MW1458.79 g/mol
LogP14.42
Rot. Bonds14

About 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol

3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol (PubChem CID 157129580) has the molecular formula C71H84BrCl3F3N13O6 and a molecular weight of 1458.79 g/mol. Its IUPAC name is 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol.

Molecular Properties

Compound Name3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol
PubChem CID157129580
Molecular FormulaC71H84BrCl3F3N13O6
Molecular Weight1458.79 g/mol
Exact Mass1455.49
IUPAC Name3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol
SMILESCC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1.CC1=C(Cl)C(C(C)(C)O)=NC1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)C)C1=O.CC1=NC(C2CCN(c3cnn(-c4ccc(F)cc4)c3C(C)C)C2=O)C(C(C)(C)O)=C1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl
InChIInChI=1S/2C24H28ClFN4O2.C16H17BrFN3O.C7H11ClN2O/c1-13(2)22-18(12-27-30(22)16-8-6-15(26)7-9-16)29-11-10-17(23(29)31)21-19(24(4,5)32)20(25)14(3)28-21;1-13(2)21-18(12-27-30(21)16-8-6-15(26)7-9-16)29-11-10-17(23(29)31)20-14(3)19(25)22(28-20)24(4,5)32;1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12;1-4-5(8)6(10-9-4)7(2,3)11/h6-9,12-13,17,21,32H,10-11H2,1-5H3;6-9,12-13,17,20,32H,10-11H2,1-5H3;3-6,9-10,13H,7-8H2,1-2H3;11H,1-3H3,(H,9,10)
InChIKeyAIXDROWTAILSQX-UHFFFAOYSA-N
XLogP14.42
TPSA228.48 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.79
LogP ≤ 514.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol?
The IUPAC name of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol (CID 157129580) is 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol.
What is the SMILES notation for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol?
The canonical SMILES for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol is CC(C)c1c(N2CCC(Br)C2=O)cnn1-c1ccc(F)cc1.CC1=C(Cl)C(C(C)(C)O)=NC1C1CCN(c2cnn(-c3ccc(F)cc3)c2C(C)C)C1=O.CC1=NC(C2CCN(c3cnn(-c4ccc(F)cc4)c3C(C)C)C2=O)C(C(C)(C)O)=C1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl.
What is the InChIKey of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol?
The InChIKey is AIXDROWTAILSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28ClFN4O2.C16H17BrFN3O.C7H11ClN2O/c1-13(2)22-18(12-27-30(22)16-8-6-15(26)7-9-16)29-11-10-17(23(29)31)21-19(24(4,5)32)20(25)14(3)28-21;1-13(2)21-18(12-27-30(21)16-8-6-15(26)7-9-16)29-11-10-17(23(29)31)20-14(3)19(25)22(28-20)24(4,5)32;1-10(2)15-14(20-8-7-13(17)16(20)22)9-19-21(15)12-5-3-11(18)4-6-12;1-4-5(8)6(10-9-4)7(2,3)11/h6-9,12-13,17,21,32H,10-11H2,1-5H3;6-9,12-13,17,20,32H,10-11H2,1-5H3;3-6,9-10,13H,7-8H2,1-2H3;11H,1-3H3,(H,9,10).
What are the key properties of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol?
3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol has a molecular weight of 1458.79 g/mol, XLogP of 14.42, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;3-[4-chloro-5-(2-hydroxypropan-2-yl)-3-methyl-2H-pyrrol-2-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]pyrrolidin-2-one;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol is sourced from PubChem (CID 157129580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).