(4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone

C12H10BrN3O3 — CID 2804764

IUPAC(4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Br
InChIInChI=1S/C12H10BrN3O3/c1-7-11(13)8(2)15(14-7)12(17)9-3-5-10(6-4-9)16(18)19/h3-6H,1-2H3
InChIKeyAPLPOMQTJIDFBG-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.86
Rot. Bonds2

About (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone

(4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone (PubChem CID 2804764) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone
PubChem CID2804764
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name(4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Br
InChIInChI=1S/C12H10BrN3O3/c1-7-11(13)8(2)15(14-7)12(17)9-3-5-10(6-4-9)16(18)19/h3-6H,1-2H3
InChIKeyAPLPOMQTJIDFBG-UHFFFAOYSA-N
XLogP2.86
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone (CID 2804764) is (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone is Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is APLPOMQTJIDFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-7-11(13)8(2)15(14-7)12(17)9-3-5-10(6-4-9)16(18)19/h3-6H,1-2H3.
What are the key properties of (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone?
(4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 324.13 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylpyrazol-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 2804764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).