N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine

C13H17BrN4O — CID 126833128

IUPACN-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCOc1cncc(Br)c1CNCCCn1cccn1
InChIInChI=1S/C13H17BrN4O/c1-19-13-10-16-9-12(14)11(13)8-15-4-2-6-18-7-3-5-17-18/h3,5,7,9-10,15H,2,4,6,8H2,1H3
InChIKeyVPCAPOJQEABNBC-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.23
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine

N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 126833128) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine
PubChem CID126833128
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC NameN-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCOc1cncc(Br)c1CNCCCn1cccn1
InChIInChI=1S/C13H17BrN4O/c1-19-13-10-16-9-12(14)11(13)8-15-4-2-6-18-7-3-5-17-18/h3,5,7,9-10,15H,2,4,6,8H2,1H3
InChIKeyVPCAPOJQEABNBC-UHFFFAOYSA-N
XLogP2.23
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.23
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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Related Compounds

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592087
2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenol
CID 86812024
N-[(3-ethoxy-2-methoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592078
3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine
CID 112686473
N-[(3-methyltriazol-4-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115682264
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592070
N-[(2-bromo-3,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 56781264
N-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115608318
N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592081
N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115580177
N-(isoquinolin-4-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
CID 115748244
2-[3,5-dimethyl-4-[(3-pyrazol-1-ylpropylamino)methyl]pyrazol-1-yl]ethanol
CID 110905622

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine (CID 126833128) is N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine is COc1cncc(Br)c1CNCCCn1cccn1.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is VPCAPOJQEABNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-19-13-10-16-9-12(14)11(13)8-15-4-2-6-18-7-3-5-17-18/h3,5,7,9-10,15H,2,4,6,8H2,1H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine?
N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 325.21 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 126833128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).