ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate

C42H35N6O4+ — CID 157244145

IUPACethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)[n+](-c2ccccn2)[nH]1.CCOC(=O)c1cc(-c2ccc3ccccc3c2)nn1-c1ccccn1
InChIInChI=1S/2C21H17N3O2/c1-2-26-21(25)18-14-19(24(23-18)20-9-5-6-12-22-20)17-11-10-15-7-3-4-8-16(15)13-17;1-2-26-21(25)19-14-18(23-24(19)20-9-5-6-12-22-20)17-11-10-15-7-3-4-8-16(15)13-17/h2*3-14H,2H2,1H3/p+1
InChIKeyRDEKXJOFSFUIJA-UHFFFAOYSA-O
MW687.78 g/mol
LogP7.95
Rot. Bonds8

About ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate

ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate (PubChem CID 157244145) has the molecular formula C42H35N6O4+ and a molecular weight of 687.78 g/mol. Its IUPAC name is ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate
PubChem CID157244145
Molecular FormulaC42H35N6O4+
Molecular Weight687.78 g/mol
Exact Mass687.27
IUPAC Nameethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)[n+](-c2ccccn2)[nH]1.CCOC(=O)c1cc(-c2ccc3ccccc3c2)nn1-c1ccccn1
InChIInChI=1S/2C21H17N3O2/c1-2-26-21(25)18-14-19(24(23-18)20-9-5-6-12-22-20)17-11-10-15-7-3-4-8-16(15)13-17;1-2-26-21(25)19-14-18(23-24(19)20-9-5-6-12-22-20)17-11-10-15-7-3-4-8-16(15)13-17/h2*3-14H,2H2,1H3/p+1
InChIKeyRDEKXJOFSFUIJA-UHFFFAOYSA-O
XLogP7.95
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.78
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971686
ethyl 3-[1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylpyrrol-3-yl]-1H-pyrazole-5-carboxylate
CID 156016476
ethyl 3-[1-(naphthalen-1-ylmethyl)-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylate
CID 156020687
1-[(ethoxycarbonyl)oxy]ethyl 4-(4-{isoquinolin-1-yl[(3R)-piperidin-3-yl]carbamoyl}phenyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 86279237
Ethyl 5-(2-naphthyl)-1-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylate
CID 15956857
Ethyl 5-(2-naphthyl)-2-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylate
CID 15956858
Ethyl 5-(2-naphthyl)-2-(3-nitro-2-pyridyl)pyrazole-3-carboxylate
CID 15956854
Ethyl 5-(2-naphthyl)-2-(2-pyridyl)pyrazole-3-carboxylate
CID 15956855
Ethyl 5-(2-naphthyl)-1-(2-pyridyl)pyrazole-3-carboxylate
CID 15956856
Methyl 5-naphthalen-2-yl-2-[3-(trifluoromethyl)pyridin-2-yl]pyrazole-3-carboxylate
CID 57500789
ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate
CID 59999750
ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate
CID 138595163

Frequently Asked Questions

What is the IUPAC name of ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate?
The IUPAC name of ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate (CID 157244145) is ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate?
The canonical SMILES for ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate is CCOC(=O)c1cc(-c2ccc3ccccc3c2)[n+](-c2ccccn2)[nH]1.CCOC(=O)c1cc(-c2ccc3ccccc3c2)nn1-c1ccccn1.
What is the InChIKey of ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate?
The InChIKey is RDEKXJOFSFUIJA-UHFFFAOYSA-O. The full InChI is InChI=1S/2C21H17N3O2/c1-2-26-21(25)18-14-19(24(23-18)20-9-5-6-12-22-20)17-11-10-15-7-3-4-8-16(15)13-17;1-2-26-21(25)19-14-18(23-24(19)20-9-5-6-12-22-20)17-11-10-15-7-3-4-8-16(15)13-17/h2*3-14H,2H2,1H3/p+1.
What are the key properties of ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate?
ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate has a molecular weight of 687.78 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate is sourced from PubChem (CID 157244145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).