N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline

C15H14BrN3S — CID 43738885

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
SMILESBrc1cc(CNc2cccc(Cn3cccn3)c2)cs1
InChIInChI=1S/C15H14BrN3S/c16-15-8-13(11-20-15)9-17-14-4-1-3-12(7-14)10-19-6-2-5-18-19/h1-8,11,17H,9-10H2
InChIKeyCITIFIQUURBBGV-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.37
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline

N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline (PubChem CID 43738885) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
PubChem CID43738885
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
SMILESBrc1cc(CNc2cccc(Cn3cccn3)c2)cs1
InChIInChI=1S/C15H14BrN3S/c16-15-8-13(11-20-15)9-17-14-4-1-3-12(7-14)10-19-6-2-5-18-19/h1-8,11,17H,9-10H2
InChIKeyCITIFIQUURBBGV-UHFFFAOYSA-N
XLogP4.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline
CID 43740019
N-[(5-bromothiophen-3-yl)methyl]-3-(diethylaminomethyl)aniline
CID 43727058
N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
CID 43738809
N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
CID 43672271
N-[(5-bromothiophen-3-yl)methyl]pyridin-3-amine
CID 43646901
N-heptyl-3-(pyrazol-1-ylmethyl)aniline
CID 43738861
N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
CID 43646990
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
N-[(4-bromophenyl)methyl]-4-(pyrazol-1-ylmethyl)aniline
CID 60942760
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
CID 43699084

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline (CID 43738885) is N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline is Brc1cc(CNc2cccc(Cn3cccn3)c2)cs1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline?
The InChIKey is CITIFIQUURBBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S/c16-15-8-13(11-20-15)9-17-14-4-1-3-12(7-14)10-19-6-2-5-18-19/h1-8,11,17H,9-10H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline?
N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline has a molecular weight of 348.27 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline is sourced from PubChem (CID 43738885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).