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

C20H22BrN3O3 — CID 87529684

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde
SMILESCNc1ccc(C2=NN(C(C=O)c3cc(OC)c(OC)cc3Br)CC2)cc1
InChIInChI=1S/C20H22BrN3O3/c1-22-14-6-4-13(5-7-14)17-8-9-24(23-17)18(12-25)15-10-19(26-2)20(27-3)11-16(15)21/h4-7,10-12,18,22H,8-9H2,1-3H3
InChIKeyPNNYPJYPFUCJNC-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.86
Rot. Bonds7

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

2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde (PubChem CID 87529684) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde
PubChem CID87529684
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde
SMILESCNc1ccc(C2=NN(C(C=O)c3cc(OC)c(OC)cc3Br)CC2)cc1
InChIInChI=1S/C20H22BrN3O3/c1-22-14-6-4-13(5-7-14)17-8-9-24(23-17)18(12-25)15-10-19(26-2)20(27-3)11-16(15)21/h4-7,10-12,18,22H,8-9H2,1-3H3
InChIKeyPNNYPJYPFUCJNC-UHFFFAOYSA-N
XLogP3.86
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-aminophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 87529406
2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355829
1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea
CID 59355853
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4030407
1-(2-bromo-4,5-dimethoxyphenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556182
1-(2-bromo-4,5-dimethoxyphenyl)-1-(2-bromofuran-3-yl)-N-methylmethanamine
CID 106851573
N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 59355871
1-[3-(2-bromo-4,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71922742
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
2-methoxy-5-(methylamino)benzaldehyde
CID 91654246

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde (CID 87529684) is 2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde is CNc1ccc(C2=NN(C(C=O)c3cc(OC)c(OC)cc3Br)CC2)cc1.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde?
The InChIKey is PNNYPJYPFUCJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-22-14-6-4-13(5-7-14)17-8-9-24(23-17)18(12-25)15-10-19(26-2)20(27-3)11-16(15)21/h4-7,10-12,18,22H,8-9H2,1-3H3.
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde?
2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde has a molecular weight of 432.32 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde is sourced from PubChem (CID 87529684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).