N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine

C14H18BrClN4 — CID 62294110

IUPACN-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cnc1-n1nc(C)c(Cl)c1C
InChIInChI=1S/C14H18BrClN4/c1-4-5-17-7-11-6-12(15)8-18-14(11)20-10(3)13(16)9(2)19-20/h6,8,17H,4-5,7H2,1-3H3
InChIKeyUUAVKNOKVPPDPH-UHFFFAOYSA-N
MW357.68 g/mol
LogP3.80
Rot. Bonds5

About N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine

N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 62294110) has the molecular formula C14H18BrClN4 and a molecular weight of 357.68 g/mol. Its IUPAC name is N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
PubChem CID62294110
Molecular FormulaC14H18BrClN4
Molecular Weight357.68 g/mol
Exact Mass356.04
IUPAC NameN-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cnc1-n1nc(C)c(Cl)c1C
InChIInChI=1S/C14H18BrClN4/c1-4-5-17-7-11-6-12(15)8-18-14(11)20-10(3)13(16)9(2)19-20/h6,8,17H,4-5,7H2,1-3H3
InChIKeyUUAVKNOKVPPDPH-UHFFFAOYSA-N
XLogP3.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine 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-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine (CID 62294110) is N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cc(Br)cnc1-n1nc(C)c(Cl)c1C.
What is the InChIKey of N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is UUAVKNOKVPPDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN4/c1-4-5-17-7-11-6-12(15)8-18-14(11)20-10(3)13(16)9(2)19-20/h6,8,17H,4-5,7H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine?
N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 357.68 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 62294110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).