1-benzyl-4-nitropyrazole

C10H9N3O2 — CID 973645

IUPAC1-benzyl-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C10H9N3O2/c14-13(15)10-6-11-12(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyIYZHZCMFLIKMSN-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.84
Rot. Bonds3

About 1-benzyl-4-nitropyrazole

1-benzyl-4-nitropyrazole (PubChem CID 973645) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1-benzyl-4-nitropyrazole.

Molecular Properties

Compound Name1-benzyl-4-nitropyrazole
PubChem CID973645
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name1-benzyl-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C10H9N3O2/c14-13(15)10-6-11-12(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyIYZHZCMFLIKMSN-UHFFFAOYSA-N
XLogP1.84
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-benzyl-4-nitropyrazole?
The IUPAC name of 1-benzyl-4-nitropyrazole (CID 973645) is 1-benzyl-4-nitropyrazole.
What is the SMILES notation for 1-benzyl-4-nitropyrazole?
The canonical SMILES for 1-benzyl-4-nitropyrazole is O=[N+]([O-])c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-4-nitropyrazole?
The InChIKey is IYZHZCMFLIKMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-13(15)10-6-11-12(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2.
What are the key properties of 1-benzyl-4-nitropyrazole?
1-benzyl-4-nitropyrazole has a molecular weight of 203.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-nitropyrazole is sourced from PubChem (CID 973645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).