1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole

C13H14ClN3O2 — CID 66022587

IUPAC1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(Cc2ccccc2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O2/c1-9(2)11-12(17(18)19)13(14)16(15-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyOLJKUXAOVYPJJJ-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.62
Rot. Bonds4

About 1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole

1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole (PubChem CID 66022587) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
PubChem CID66022587
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(Cc2ccccc2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O2/c1-9(2)11-12(17(18)19)13(14)16(15-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyOLJKUXAOVYPJJJ-UHFFFAOYSA-N
XLogP3.62
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.62
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-5-chloro-4-nitro-3-propan-2-ylpyrazole?
The IUPAC name of 1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole (CID 66022587) is 1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole.
What is the SMILES notation for 1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole?
The canonical SMILES for 1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole is CC(C)c1nn(Cc2ccccc2)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole?
The InChIKey is OLJKUXAOVYPJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-9(2)11-12(17(18)19)13(14)16(15-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole?
1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole has a molecular weight of 279.73 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole is sourced from PubChem (CID 66022587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).