2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one

C12H14BrN5O3 — CID 2984301

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)n1
InChIInChI=1S/C12H14BrN5O3/c1-6-5-7(2)16(14-6)12(19)9(4)17-8(3)10(13)11(15-17)18(20)21/h5,9H,1-4H3
InChIKeySPOUKAGICWHNJR-UHFFFAOYSA-N
MW356.18 g/mol
LogP2.58
Rot. Bonds3

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 2984301) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID2984301
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)n1
InChIInChI=1S/C12H14BrN5O3/c1-6-5-7(2)16(14-6)12(19)9(4)17-8(3)10(13)11(15-17)18(20)21/h5,9H,1-4H3
InChIKeySPOUKAGICWHNJR-UHFFFAOYSA-N
XLogP2.58
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 2984301) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(C(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)n1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is SPOUKAGICWHNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c1-6-5-7(2)16(14-6)12(19)9(4)17-8(3)10(13)11(15-17)18(20)21/h5,9H,1-4H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 356.18 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 2984301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).