N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine

C15H20BrN3 — CID 62732148

IUPACN-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H20BrN3/c1-3-7-17-12(2)14-9-18-19(11-14)10-13-5-4-6-15(16)8-13/h4-6,8-9,11-12,17H,3,7,10H2,1-2H3
InChIKeyAIDUORMMVIWKNM-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.75
Rot. Bonds6

About N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine

N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 62732148) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
PubChem CID62732148
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC NameN-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H20BrN3/c1-3-7-17-12(2)14-9-18-19(11-14)10-13-5-4-6-15(16)8-13/h4-6,8-9,11-12,17H,3,7,10H2,1-2H3
InChIKeyAIDUORMMVIWKNM-UHFFFAOYSA-N
XLogP3.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanamine
CID 62731966
N-[1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62729973
N-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62732126
N-[1-[1-[(2,5-dimethylphenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62731611
N-[1-[1-[(2,4,6-trimethylphenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62731250
N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62732152
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 62731055
N-[1-[1-(3-methylbutyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 62731248
N-[1-[1-[(3-methylphenyl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79098824
N-[1-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 116790465
1-(1-benzylpyrazol-4-yl)-N-[2-(2-ethylpyrazol-3-yl)ethyl]ethanamine
CID 167766931
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine (CID 62732148) is N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine is CCCNC(C)c1cnn(Cc2cccc(Br)c2)c1.
What is the InChIKey of N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is AIDUORMMVIWKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-3-7-17-12(2)14-9-18-19(11-14)10-13-5-4-6-15(16)8-13/h4-6,8-9,11-12,17H,3,7,10H2,1-2H3.
What are the key properties of N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine?
N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 62732148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).