ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate

C21H16N4O4 — CID 15956854

IUPACethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)nn1-c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O4/c1-2-29-21(26)19-13-17(16-10-9-14-6-3-4-7-15(14)12-16)23-24(19)20-18(25(27)28)8-5-11-22-20/h3-13H,2H2,1H3
InChIKeyMQHOLHCBVPEPSF-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.17
Rot. Bonds5

About ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate

ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate (PubChem CID 15956854) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate
PubChem CID15956854
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Nameethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)nn1-c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O4/c1-2-29-21(26)19-13-17(16-10-9-14-6-3-4-7-15(14)12-16)23-24(19)20-18(25(27)28)8-5-11-22-20/h3-13H,2H2,1H3
InChIKeyMQHOLHCBVPEPSF-UHFFFAOYSA-N
XLogP4.17
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-5-(2-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate (4t)
CID 122198676
Ethyl 3-phenyl-1-pyridin-2-ylpyrazole-5-carboxylate
CID 5223324
ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971686
2-[2-[(E)-2-naphthalen-2-ylethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate
CID 164614162
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitroimidazol-1-yl]ethyl isoquinoline-1-carboxylate
CID 164616793
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-5-(4-fluorophenyl)-1-(p-tolyl)-1H-pyrazole-3-carboxylate (4c)
CID 122198659
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-5-(4-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate (4h)
CID 122198664
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-5-(3-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate (4x)
CID 122198680
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-1-phenyl-5-(o-tolyl)-1H-pyrazole-3-carboxylate (4p)
CID 122198672
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-1-(4-chlorophenyl)-5-(o-tolyl)-1H-pyrazole-3-carboxylate (4q)
CID 122198673
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate (CID 15956854) is ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc3ccccc3c2)nn1-c1ncccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate?
The InChIKey is MQHOLHCBVPEPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-2-29-21(26)19-13-17(16-10-9-14-6-3-4-7-15(14)12-16)23-24(19)20-18(25(27)28)8-5-11-22-20/h3-13H,2H2,1H3.
What are the key properties of ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate?
ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-naphthalen-2-yl-1-(3-nitro-2-pyridinyl)pyrazole-5-carboxylate is sourced from PubChem (CID 15956854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).