methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate

C18H12N2O3 — CID 87575200

IUPACmethyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c(C=O)cc(C#Cc3ccccc3)cc12
InChIInChI=1S/C18H12N2O3/c1-23-18(22)17-15-10-13(8-7-12-5-3-2-4-6-12)9-14(11-21)16(15)19-20-17/h2-6,9-11H,1H3,(H,19,20)
InChIKeyRPYYOMRGEFMNJD-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.56
Rot. Bonds2

About methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate

methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate (PubChem CID 87575200) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate
PubChem CID87575200
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Namemethyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c(C=O)cc(C#Cc3ccccc3)cc12
InChIInChI=1S/C18H12N2O3/c1-23-18(22)17-15-10-13(8-7-12-5-3-2-4-6-12)9-14(11-21)16(15)19-20-17/h2-6,9-11H,1H3,(H,19,20)
InChIKeyRPYYOMRGEFMNJD-UHFFFAOYSA-N
XLogP2.56
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2H-benzo[g]indazole-3-carboxylate
CID 141005512
methyl 2-(2-phenylethynyl)pyridine-4-carboxylate
CID 22097571
2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide
CID 147850041
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate
CID 87564014
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 6-acetyl-4-chloro-7-phenyl-2H-indazole-3-carboxylate
CID 129097660
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 1-benzoyl-3-formylindole-5-carboxylate
CID 141446667
methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 102264096
3-(2-phenylethynyl)-2H-indazole-5-carboxamide
CID 22479958

Frequently Asked Questions

What is the IUPAC name of methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate?
The IUPAC name of methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate (CID 87575200) is methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate.
What is the SMILES notation for methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate?
The canonical SMILES for methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate is COC(=O)c1[nH]nc2c(C=O)cc(C#Cc3ccccc3)cc12.
What is the InChIKey of methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate?
The InChIKey is RPYYOMRGEFMNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c1-23-18(22)17-15-10-13(8-7-12-5-3-2-4-6-12)9-14(11-21)16(15)19-20-17/h2-6,9-11H,1H3,(H,19,20).
What are the key properties of methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate?
methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate is sourced from PubChem (CID 87575200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).