N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide

C10H16BrN3O — CID 103122900

IUPACN-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide
SMILESCC(Br)CCN(C)C(=O)c1ccn(C)n1
InChIInChI=1S/C10H16BrN3O/c1-8(11)4-6-13(2)10(15)9-5-7-14(3)12-9/h5,7-8H,4,6H2,1-3H3
InChIKeyKADDDCAIYCUQDZ-UHFFFAOYSA-N
MW274.16 g/mol
LogP1.67
Rot. Bonds4

About N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide

N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 103122900) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide
PubChem CID103122900
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC NameN-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide
SMILESCC(Br)CCN(C)C(=O)c1ccn(C)n1
InChIInChI=1S/C10H16BrN3O/c1-8(11)4-6-13(2)10(15)9-5-7-14(3)12-9/h5,7-8H,4,6H2,1-3H3
InChIKeyKADDDCAIYCUQDZ-UHFFFAOYSA-N
XLogP1.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide (CID 103122900) is N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide is CC(Br)CCN(C)C(=O)c1ccn(C)n1.
What is the InChIKey of N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is KADDDCAIYCUQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-8(11)4-6-13(2)10(15)9-5-7-14(3)12-9/h5,7-8H,4,6H2,1-3H3.
What are the key properties of N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide?
N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 274.16 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 103122900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).