methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate

C17H14N4O4 — CID 91231880

IUPACmethyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-25-17(22)12-7-8-14(15(9-12)21(23)24)20-16(18)10-13(19-20)11-5-3-2-4-6-11/h2-10H,18H2,1H3
InChIKeyKVRMJVWPHOBNIE-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.82
Rot. Bonds4

About methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate

methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate (PubChem CID 91231880) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate
PubChem CID91231880
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Namemethyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-25-17(22)12-7-8-14(15(9-12)21(23)24)20-16(18)10-13(19-20)11-5-3-2-4-6-11/h2-10H,18H2,1H3
InChIKeyKVRMJVWPHOBNIE-UHFFFAOYSA-N
XLogP2.82
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate (CID 91231880) is methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate is COC(=O)c1ccc(-n2nc(-c3ccccc3)cc2N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate?
The InChIKey is KVRMJVWPHOBNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-17(22)12-7-8-14(15(9-12)21(23)24)20-16(18)10-13(19-20)11-5-3-2-4-6-11/h2-10H,18H2,1H3.
What are the key properties of methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate?
methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate has a molecular weight of 338.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-3-phenylpyrazol-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 91231880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).