2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde

C19H20BrN3O3 — CID 87529406

IUPAC2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde
SMILESCOc1cc(Br)c(C(C=O)N2CCC(c3ccc(N)cc3)=N2)cc1OC
InChIInChI=1S/C19H20BrN3O3/c1-25-18-9-14(15(20)10-19(18)26-2)17(11-24)23-8-7-16(22-23)12-3-5-13(21)6-4-12/h3-6,9-11,17H,7-8,21H2,1-2H3
InChIKeyIHUNTQIJLGJHQB-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.40
Rot. Bonds6

About 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde

2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde (PubChem CID 87529406) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde
PubChem CID87529406
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde
SMILESCOc1cc(Br)c(C(C=O)N2CCC(c3ccc(N)cc3)=N2)cc1OC
InChIInChI=1S/C19H20BrN3O3/c1-25-18-9-14(15(20)10-19(18)26-2)17(11-24)23-8-7-16(22-23)12-3-5-13(21)6-4-12/h3-6,9-11,17H,7-8,21H2,1-2H3
InChIKeyIHUNTQIJLGJHQB-UHFFFAOYSA-N
XLogP3.40
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde?
The IUPAC name of 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde (CID 87529406) is 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde?
The canonical SMILES for 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde is COc1cc(Br)c(C(C=O)N2CCC(c3ccc(N)cc3)=N2)cc1OC.
What is the InChIKey of 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde?
The InChIKey is IHUNTQIJLGJHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-25-18-9-14(15(20)10-19(18)26-2)17(11-24)23-8-7-16(22-23)12-3-5-13(21)6-4-12/h3-6,9-11,17H,7-8,21H2,1-2H3.
What are the key properties of 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde?
2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde has a molecular weight of 418.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde is sourced from PubChem (CID 87529406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).