methyl 1-benzyl-3-nitropyrazole-5-carboxylate

C12H11N3O4 — CID 563715

IUPACmethyl 1-benzyl-3-nitropyrazole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C12H11N3O4/c1-19-12(16)10-7-11(15(17)18)13-14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyLCYQWJHPXZMIQN-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.63
Rot. Bonds4

About methyl 1-benzyl-3-nitropyrazole-5-carboxylate

methyl 1-benzyl-3-nitropyrazole-5-carboxylate (PubChem CID 563715) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 1-benzyl-3-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-nitropyrazole-5-carboxylate
PubChem CID563715
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Namemethyl 1-benzyl-3-nitropyrazole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C12H11N3O4/c1-19-12(16)10-7-11(15(17)18)13-14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyLCYQWJHPXZMIQN-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 1-benzyl-3-nitropyrazole-5-carboxylate?
The IUPAC name of methyl 1-benzyl-3-nitropyrazole-5-carboxylate (CID 563715) is methyl 1-benzyl-3-nitropyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-nitropyrazole-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-nitropyrazole-5-carboxylate is COC(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-3-nitropyrazole-5-carboxylate?
The InChIKey is LCYQWJHPXZMIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-12(16)10-7-11(15(17)18)13-14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 1-benzyl-3-nitropyrazole-5-carboxylate?
methyl 1-benzyl-3-nitropyrazole-5-carboxylate 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 1-benzyl-3-nitropyrazole-5-carboxylate is sourced from PubChem (CID 563715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).