N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine

C12H18BrN5 — CID 54909470

IUPACN-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1-n1cc(Br)cn1
InChIInChI=1S/C12H18BrN5/c1-4-5-14-7-11-9(2)16-17(3)12(11)18-8-10(13)6-15-18/h6,8,14H,4-5,7H2,1-3H3
InChIKeyBJWWMLLLRPKVDA-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.18
Rot. Bonds5

About N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine

N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 54909470) has the molecular formula C12H18BrN5 and a molecular weight of 312.22 g/mol. Its IUPAC name is N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID54909470
Molecular FormulaC12H18BrN5
Molecular Weight312.22 g/mol
Exact Mass311.07
IUPAC NameN-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1-n1cc(Br)cn1
InChIInChI=1S/C12H18BrN5/c1-4-5-14-7-11-9(2)16-17(3)12(11)18-8-10(13)6-15-18/h6,8,14H,4-5,7H2,1-3H3
InChIKeyBJWWMLLLRPKVDA-UHFFFAOYSA-N
XLogP2.18
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (CID 54909470) is N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(C)c1-n1cc(Br)cn1.
What is the InChIKey of N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is BJWWMLLLRPKVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5/c1-4-5-14-7-11-9(2)16-17(3)12(11)18-8-10(13)6-15-18/h6,8,14H,4-5,7H2,1-3H3.
What are the key properties of N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 312.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 54909470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).