ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate

C18H19N3O7 — CID 139229156

IUPACethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(C(=O)C(C)COC(C)=O)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O7/c1-4-27-18(24)16-14(12-5-7-13(8-6-12)21(25)26)15(19-20-16)17(23)10(2)9-28-11(3)22/h5-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyLPPYPJAGAHPTAO-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.54
Rot. Bonds8

About ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate

ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 139229156) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
PubChem CID139229156
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Nameethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(C(=O)C(C)COC(C)=O)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O7/c1-4-27-18(24)16-14(12-5-7-13(8-6-12)21(25)26)15(19-20-16)17(23)10(2)9-28-11(3)22/h5-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyLPPYPJAGAHPTAO-UHFFFAOYSA-N
XLogP2.54
TPSA141.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229151
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
CID 134910083
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
5-ethyl-4-(4-nitrophenyl)-3-prop-1-en-2-yl-1H-pyrazole
CID 67601463
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
CID 132961393
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate (CID 139229156) is ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(C(=O)C(C)COC(C)=O)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is LPPYPJAGAHPTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-4-27-18(24)16-14(12-5-7-13(8-6-12)21(25)26)15(19-20-16)17(23)10(2)9-28-11(3)22/h5-8,10H,4,9H2,1-3H3,(H,19,20).
What are the key properties of ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate?
ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 139229156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).