N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine

C15H18BrF2N3 — CID 106944472

IUPACN-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)c1cc(C)nn1C
InChIInChI=1S/C15H18BrF2N3/c1-4-7-19-15(12-8-9(2)20-21(12)3)13-11(17)6-5-10(16)14(13)18/h5-6,8,15,19H,4,7H2,1-3H3
InChIKeyINMWRJOEKHNWJI-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.86
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine

N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 106944472) has the molecular formula C15H18BrF2N3 and a molecular weight of 358.23 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID106944472
Molecular FormulaC15H18BrF2N3
Molecular Weight358.23 g/mol
Exact Mass357.07
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)c1cc(C)nn1C
InChIInChI=1S/C15H18BrF2N3/c1-4-7-19-15(12-8-9(2)20-21(12)3)13-11(17)6-5-10(16)14(13)18/h5-6,8,15,19H,4,7H2,1-3H3
InChIKeyINMWRJOEKHNWJI-UHFFFAOYSA-N
XLogP3.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 106942976
N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944775
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106944791
N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944961
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 105182987
N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 105146439
N-[(2,5-dimethylpyrazol-3-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 105144407
N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine
CID 106942877
N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 107561653
N-[(2,5-dimethylpyrazol-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 105148161
N-[(2,6-difluoro-3-methylphenyl)-(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine
CID 105175912
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
CID 105190484

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine (CID 106944472) is N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1c(F)ccc(Br)c1F)c1cc(C)nn1C.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is INMWRJOEKHNWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2N3/c1-4-7-19-15(12-8-9(2)20-21(12)3)13-11(17)6-5-10(16)14(13)18/h5-6,8,15,19H,4,7H2,1-3H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 358.23 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106944472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).