N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine

C11H14BrN3S — CID 115580177

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESBrc1csc(CNCCCn2cccn2)c1
InChIInChI=1S/C11H14BrN3S/c12-10-7-11(16-9-10)8-13-3-1-5-15-6-2-4-14-15/h2,4,6-7,9,13H,1,3,5,8H2
InChIKeyNOMIZOGWTOZSQM-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.89
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine

N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 115580177) has the molecular formula C11H14BrN3S and a molecular weight of 300.22 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
PubChem CID115580177
Molecular FormulaC11H14BrN3S
Molecular Weight300.22 g/mol
Exact Mass299.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESBrc1csc(CNCCCn2cccn2)c1
InChIInChI=1S/C11H14BrN3S/c12-10-7-11(16-9-10)8-13-3-1-5-15-6-2-4-14-15/h2,4,6-7,9,13H,1,3,5,8H2
InChIKeyNOMIZOGWTOZSQM-UHFFFAOYSA-N
XLogP2.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61067220
N-[(4-bromothiophen-2-yl)methyl]-2-pyrazol-1-ylacetamide
CID 47250379
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592018
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115593187
N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 114381510
N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592081
N-[(1-methylimidazol-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115608318
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592087
5-bromo-3-methyl-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 112697448
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-[(3-bromo-5-methoxy-4-pyridinyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 126833128

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine (CID 115580177) is N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine is Brc1csc(CNCCCn2cccn2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is NOMIZOGWTOZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3S/c12-10-7-11(16-9-10)8-13-3-1-5-15-6-2-4-14-15/h2,4,6-7,9,13H,1,3,5,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 300.22 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 115580177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).