5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde

C23H26N4O3 — CID 174685523

IUPAC5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CC(C)C(C=O)N1Cc1ccnc(-n2cccn2)c1
InChIInChI=1S/C23H26N4O3/c1-16-12-18(23-20(29-2)6-4-7-21(23)30-3)26(19(16)15-28)14-17-8-10-24-22(13-17)27-11-5-9-25-27/h4-11,13,15-16,18-19H,12,14H2,1-3H3
InChIKeyTYXPUHCIFNWCHO-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.44
Rot. Bonds7

About 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde

5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde (PubChem CID 174685523) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde
PubChem CID174685523
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CC(C)C(C=O)N1Cc1ccnc(-n2cccn2)c1
InChIInChI=1S/C23H26N4O3/c1-16-12-18(23-20(29-2)6-4-7-21(23)30-3)26(19(16)15-28)14-17-8-10-24-22(13-17)27-11-5-9-25-27/h4-11,13,15-16,18-19H,12,14H2,1-3H3
InChIKeyTYXPUHCIFNWCHO-UHFFFAOYSA-N
XLogP3.44
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dimethoxyphenyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174685596
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidine-2-carbaldehyde
CID 174685467
5-(2,6-dimethoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
CID 86695657
7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde
CID 174685486
7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde
CID 174685489
1-(2-methoxyphenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 38886018
N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(2-pyrazol-1-yl-4-pyridinyl)methanamine
CID 38050159
6-(2,6-dimethoxyphenyl)-1-[(4-fluoro-3-pyridin-2-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174697802
(3S,5S)-3,5-dimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 94030798
5-(2-fluoro-6-methoxyphenyl)-3-methyl-1-[[2-(5-methyl-1,3-thiazol-2-yl)-4-pyridinyl]methyl]pyrrolidin-2-one
CID 69081607
2-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propan-2-amine
CID 62294663
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111564820

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde (CID 174685523) is 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde is COc1cccc(OC)c1C1CC(C)C(C=O)N1Cc1ccnc(-n2cccn2)c1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde?
The InChIKey is TYXPUHCIFNWCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-12-18(23-20(29-2)6-4-7-21(23)30-3)26(19(16)15-28)14-17-8-10-24-22(13-17)27-11-5-9-25-27/h4-11,13,15-16,18-19H,12,14H2,1-3H3.
What are the key properties of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde?
5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde has a molecular weight of 406.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-3-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174685523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).