1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one

C42H43BrN6O2 — CID 159975509

IUPAC1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one
SMILESCC(C)c1ccc(Br)cc1.[C-]#[N+]c1cccc(-c2cc(=O)n(CC)[nH]2)c1.[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(C)C)cc3)n(CC)n2)c1
InChIInChI=1S/C21H21N3O.C12H11N3O.C9H11Br/c1-5-24-21(25-19-11-9-16(10-12-19)15(2)3)14-20(23-24)17-7-6-8-18(13-17)22-4;1-3-15-12(16)8-11(14-15)9-5-4-6-10(7-9)13-2;1-7(2)8-3-5-9(10)6-4-8/h6-15H,5H2,1-3H3;4-8,14H,3H2,1H3;3-7H,1-2H3
InChIKeyOFCIXYGNYDTIFT-UHFFFAOYSA-N
MW743.75 g/mol
LogP12.02
Rot. Bonds8

About 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one

1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one (PubChem CID 159975509) has the molecular formula C42H43BrN6O2 and a molecular weight of 743.75 g/mol. Its IUPAC name is 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one
PubChem CID159975509
Molecular FormulaC42H43BrN6O2
Molecular Weight743.75 g/mol
Exact Mass742.26
IUPAC Name1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one
SMILESCC(C)c1ccc(Br)cc1.[C-]#[N+]c1cccc(-c2cc(=O)n(CC)[nH]2)c1.[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(C)C)cc3)n(CC)n2)c1
InChIInChI=1S/C21H21N3O.C12H11N3O.C9H11Br/c1-5-24-21(25-19-11-9-16(10-12-19)15(2)3)14-20(23-24)17-7-6-8-18(13-17)22-4;1-3-15-12(16)8-11(14-15)9-5-4-6-10(7-9)13-2;1-7(2)8-3-5-9(10)6-4-8/h6-15H,5H2,1-3H3;4-8,14H,3H2,1H3;3-7H,1-2H3
InChIKeyOFCIXYGNYDTIFT-UHFFFAOYSA-N
XLogP12.02
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.75
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one?
The IUPAC name of 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one (CID 159975509) is 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one is CC(C)c1ccc(Br)cc1.[C-]#[N+]c1cccc(-c2cc(=O)n(CC)[nH]2)c1.[C-]#[N+]c1cccc(-c2cc(Oc3ccc(C(C)C)cc3)n(CC)n2)c1.
What is the InChIKey of 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one?
The InChIKey is OFCIXYGNYDTIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.C12H11N3O.C9H11Br/c1-5-24-21(25-19-11-9-16(10-12-19)15(2)3)14-20(23-24)17-7-6-8-18(13-17)22-4;1-3-15-12(16)8-11(14-15)9-5-4-6-10(7-9)13-2;1-7(2)8-3-5-9(10)6-4-8/h6-15H,5H2,1-3H3;4-8,14H,3H2,1H3;3-7H,1-2H3.
What are the key properties of 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one?
1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one has a molecular weight of 743.75 g/mol, XLogP of 12.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propan-2-ylbenzene;1-ethyl-3-(3-isocyanophenyl)-5-(4-propan-2-ylphenoxy)pyrazole;2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 159975509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).