methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate

C12H11N3O4 — CID 621410

IUPACmethyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H11N3O4/c1-19-12(16)10-4-2-9(3-5-10)7-14-8-11(6-13-14)15(17)18/h2-6,8H,7H2,1H3
InChIKeyIFTJOIWPOCSFGB-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.63
Rot. Bonds4

About methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate

methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 621410) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID621410
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Namemethyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H11N3O4/c1-19-12(16)10-4-2-9(3-5-10)7-14-8-11(6-13-14)15(17)18/h2-6,8H,7H2,1H3
InChIKeyIFTJOIWPOCSFGB-UHFFFAOYSA-N
XLogP1.63
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate (CID 621410) is methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is IFTJOIWPOCSFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-12(16)10-4-2-9(3-5-10)7-14-8-11(6-13-14)15(17)18/h2-6,8H,7H2,1H3.
What are the key properties of methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate?
methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 261.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 621410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).