methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate

C25H21N3O5 — CID 172541855

IUPACmethyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccn(-c3cccc(OCc4ccc(OC)cc4)c3C=O)n2)c1
InChIInChI=1S/C25H21N3O5/c1-31-19-8-6-17(7-9-19)16-33-24-5-3-4-23(20(24)15-29)28-13-11-21(27-28)22-14-18(10-12-26-22)25(30)32-2/h3-15H,16H2,1-2H3
InChIKeySCHCJUJOQBERAU-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.12
Rot. Bonds8

About methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate

methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate (PubChem CID 172541855) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate
PubChem CID172541855
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Namemethyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccn(-c3cccc(OCc4ccc(OC)cc4)c3C=O)n2)c1
InChIInChI=1S/C25H21N3O5/c1-31-19-8-6-17(7-9-19)16-33-24-5-3-4-23(20(24)15-29)28-13-11-21(27-28)22-14-18(10-12-26-22)25(30)32-2/h3-15H,16H2,1-2H3
InChIKeySCHCJUJOQBERAU-UHFFFAOYSA-N
XLogP4.12
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]pyridine-4-carboxylate
CID 170155080
methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate
CID 170156114
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
methyl 4-[(7-formyl-2H-indazol-6-yl)oxymethyl]benzoate
CID 136970114
2-[[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 170171315
methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate
CID 42805922
methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate
CID 90862125
2-(4-methoxyphenyl)-6-phenylmethoxybenzaldehyde
CID 172993953
methyl 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381
N-[2-[(4-methoxyphenyl)methoxy]-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 154635328
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate (CID 172541855) is methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2ccn(-c3cccc(OCc4ccc(OC)cc4)c3C=O)n2)c1.
What is the InChIKey of methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate?
The InChIKey is SCHCJUJOQBERAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-31-19-8-6-17(7-9-19)16-33-24-5-3-4-23(20(24)15-29)28-13-11-21(27-28)22-14-18(10-12-26-22)25(30)32-2/h3-15H,16H2,1-2H3.
What are the key properties of methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate?
methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-3-yl]pyridine-4-carboxylate is sourced from PubChem (CID 172541855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).