ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate

C17H19N3O6 — CID 139229151

IUPACethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(C(=O)C(C)C(C)O)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6/c1-4-26-17(23)15-13(11-6-5-7-12(8-11)20(24)25)14(18-19-15)16(22)9(2)10(3)21/h5-10,21H,4H2,1-3H3,(H,18,19)
InChIKeyBAJDXOGYLASKSU-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.36
Rot. Bonds7

About ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate

ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 139229151) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
PubChem CID139229151
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Nameethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(C(=O)C(C)C(C)O)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6/c1-4-26-17(23)15-13(11-6-5-7-12(8-11)20(24)25)14(18-19-15)16(22)9(2)10(3)21/h5-10,21H,4H2,1-3H3,(H,18,19)
InChIKeyBAJDXOGYLASKSU-UHFFFAOYSA-N
XLogP2.36
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
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 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229156
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
CID 135482195
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
5-O-(2-methoxy-2-oxoethyl) 3-O-propan-2-yl 2-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 91748590
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate (CID 139229151) is ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(C(=O)C(C)C(C)O)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is BAJDXOGYLASKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-4-26-17(23)15-13(11-6-5-7-12(8-11)20(24)25)14(18-19-15)16(22)9(2)10(3)21/h5-10,21H,4H2,1-3H3,(H,18,19).
What are the key properties of ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate?
ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 139229151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).