N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide

C13H14BrN3O — CID 114310907

IUPACN-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(CBr)cc2)n(C)n1
InChIInChI=1S/C13H14BrN3O/c1-9-7-12(17(2)16-9)13(18)15-11-5-3-10(8-14)4-6-11/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyTXSDWYSBNNSYSR-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.88
Rot. Bonds3

About N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 114310907) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID114310907
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(CBr)cc2)n(C)n1
InChIInChI=1S/C13H14BrN3O/c1-9-7-12(17(2)16-9)13(18)15-11-5-3-10(8-14)4-6-11/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyTXSDWYSBNNSYSR-UHFFFAOYSA-N
XLogP2.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 114310907) is N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(CBr)cc2)n(C)n1.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is TXSDWYSBNNSYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-7-12(17(2)16-9)13(18)15-11-5-3-10(8-14)4-6-11/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 114310907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).