ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate

C15H15N5O4 — CID 91742863

IUPACethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n2c(Cc3ccc([N+](=O)[O-])cc3)nnc12
InChIInChI=1S/C15H15N5O4/c1-3-24-15(21)13-9(2)18-19-12(16-17-14(13)19)8-10-4-6-11(7-5-10)20(22)23/h4-7,18H,3,8H2,1-2H3
InChIKeyPXKFZIPIONBOHK-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.04
Rot. Bonds5

About ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate

ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate (PubChem CID 91742863) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate
PubChem CID91742863
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Nameethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n2c(Cc3ccc([N+](=O)[O-])cc3)nnc12
InChIInChI=1S/C15H15N5O4/c1-3-24-15(21)13-9(2)18-19-12(16-17-14(13)19)8-10-4-6-11(7-5-10)20(22)23/h4-7,18H,3,8H2,1-2H3
InChIKeyPXKFZIPIONBOHK-UHFFFAOYSA-N
XLogP2.04
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67095557
6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
CID 150445810
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585630
ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 9387349
sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
CID 135714041

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate?
The IUPAC name of ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate (CID 91742863) is ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate?
The canonical SMILES for ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate is CCOC(=O)c1c(C)[nH]n2c(Cc3ccc([N+](=O)[O-])cc3)nnc12.
What is the InChIKey of ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate?
The InChIKey is PXKFZIPIONBOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c1-3-24-15(21)13-9(2)18-19-12(16-17-14(13)19)8-10-4-6-11(7-5-10)20(22)23/h4-7,18H,3,8H2,1-2H3.
What are the key properties of ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate?
ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-[(4-nitrophenyl)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91742863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).