3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine

C66H78Br2Cl2F9N11O6 — CID 159393700

IUPAC3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
SMILESCC(C)c1c(CC(=O)C(Br)CCCCO)cnn1-c1ccc(F)cc1.CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1[nH]nc(C(F)(F)F)c1Cl.Cc1c(Cl)c(C(F)(F)F)nn1C(CCCCO)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.O=C1OCCCCC1Br
InChIInChI=1S/C24H27ClF4N4O2.C19H24BrFN2O2.C12H14FN3.C6H9BrO2.C5H4ClF3N2/c1-14(2)22-16(13-30-33(22)18-9-7-17(26)8-10-18)12-20(35)19(6-4-5-11-34)32-15(3)21(25)23(31-32)24(27,28)29;1-13(2)19-14(11-18(25)17(20)5-3-4-10-24)12-22-23(19)16-8-6-15(21)7-9-16;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;7-5-3-1-2-4-9-6(5)8;1-2-3(6)4(11-10-2)5(7,8)9/h7-10,13-14,19,34H,4-6,11-12H2,1-3H3;6-9,12-13,17,24H,3-5,10-11H2,1-2H3;3-8H,14H2,1-2H3;5H,1-4H2;1H3,(H,10,11)
InChIKeyLMLDWFQQXSLRPJ-UHFFFAOYSA-N
MW1523.12 g/mol
LogP16.58
Rot. Bonds21

About 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine

3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine (PubChem CID 159393700) has the molecular formula C66H78Br2Cl2F9N11O6 and a molecular weight of 1523.12 g/mol. Its IUPAC name is 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound Name3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
PubChem CID159393700
Molecular FormulaC66H78Br2Cl2F9N11O6
Molecular Weight1523.12 g/mol
Exact Mass1519.37
IUPAC Name3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine
SMILESCC(C)c1c(CC(=O)C(Br)CCCCO)cnn1-c1ccc(F)cc1.CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1[nH]nc(C(F)(F)F)c1Cl.Cc1c(Cl)c(C(F)(F)F)nn1C(CCCCO)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.O=C1OCCCCC1Br
InChIInChI=1S/C24H27ClF4N4O2.C19H24BrFN2O2.C12H14FN3.C6H9BrO2.C5H4ClF3N2/c1-14(2)22-16(13-30-33(22)18-9-7-17(26)8-10-18)12-20(35)19(6-4-5-11-34)32-15(3)21(25)23(31-32)24(27,28)29;1-13(2)19-14(11-18(25)17(20)5-3-4-10-24)12-22-23(19)16-8-6-15(21)7-9-16;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;7-5-3-1-2-4-9-6(5)8;1-2-3(6)4(11-10-2)5(7,8)9/h7-10,13-14,19,34H,4-6,11-12H2,1-3H3;6-9,12-13,17,24H,3-5,10-11H2,1-2H3;3-8H,14H2,1-2H3;5H,1-4H2;1H3,(H,10,11)
InChIKeyLMLDWFQQXSLRPJ-UHFFFAOYSA-N
XLogP16.58
TPSA226.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.12
LogP ≤ 516.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine 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]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?
The IUPAC name of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine (CID 159393700) is 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?
The canonical SMILES for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine is CC(C)c1c(CC(=O)C(Br)CCCCO)cnn1-c1ccc(F)cc1.CC(C)c1c(N)cnn1-c1ccc(F)cc1.Cc1[nH]nc(C(F)(F)F)c1Cl.Cc1c(Cl)c(C(F)(F)F)nn1C(CCCCO)C(=O)Cc1cnn(-c2ccc(F)cc2)c1C(C)C.O=C1OCCCCC1Br.
What is the InChIKey of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?
The InChIKey is LMLDWFQQXSLRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF4N4O2.C19H24BrFN2O2.C12H14FN3.C6H9BrO2.C5H4ClF3N2/c1-14(2)22-16(13-30-33(22)18-9-7-17(26)8-10-18)12-20(35)19(6-4-5-11-34)32-15(3)21(25)23(31-32)24(27,28)29;1-13(2)19-14(11-18(25)17(20)5-3-4-10-24)12-22-23(19)16-8-6-15(21)7-9-16;1-8(2)12-11(14)7-15-16(12)10-5-3-9(13)4-6-10;7-5-3-1-2-4-9-6(5)8;1-2-3(6)4(11-10-2)5(7,8)9/h7-10,13-14,19,34H,4-6,11-12H2,1-3H3;6-9,12-13,17,24H,3-5,10-11H2,1-2H3;3-8H,14H2,1-2H3;5H,1-4H2;1H3,(H,10,11).
What are the key properties of 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine?
3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine has a molecular weight of 1523.12 g/mol, XLogP of 16.58, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;3-bromooxepan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-7-hydroxyheptan-2-one;1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 159393700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).