N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline

C14H11Br2N3S — CID 102833729

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline
SMILESBrc1cc(CNc2cccc(-n3cccn3)c2)sc1Br
InChIInChI=1S/C14H11Br2N3S/c15-13-8-12(20-14(13)16)9-17-10-3-1-4-11(7-10)19-6-2-5-18-19/h1-8,17H,9H2
InChIKeyYBPUSTHXZDPIPI-UHFFFAOYSA-N
MW413.14 g/mol
LogP5.07
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline

N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline (PubChem CID 102833729) has the molecular formula C14H11Br2N3S and a molecular weight of 413.14 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline
PubChem CID102833729
Molecular FormulaC14H11Br2N3S
Molecular Weight413.14 g/mol
Exact Mass410.90
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline
SMILESBrc1cc(CNc2cccc(-n3cccn3)c2)sc1Br
InChIInChI=1S/C14H11Br2N3S/c15-13-8-12(20-14(13)16)9-17-10-3-1-4-11(7-10)19-6-2-5-18-19/h1-8,17H,9H2
InChIKeyYBPUSTHXZDPIPI-UHFFFAOYSA-N
XLogP5.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.14
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromophenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739976
3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 55109620
N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline
CID 43740019
N-(furan-2-ylmethyl)-3-pyrazol-1-ylaniline
CID 43739947
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
CID 102833743
N-[(4-chlorophenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739916
N-[(2,4-dichlorophenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739948
2-[(3-pyrazol-1-ylanilino)methyl]aniline
CID 66416886
N-[(6-methyl-3-pyridinyl)methyl]-3-pyrazol-1-ylaniline
CID 104756598
N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline
CID 102829922
3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 102832473

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline (CID 102833729) is N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline is Brc1cc(CNc2cccc(-n3cccn3)c2)sc1Br.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline?
The InChIKey is YBPUSTHXZDPIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2N3S/c15-13-8-12(20-14(13)16)9-17-10-3-1-4-11(7-10)19-6-2-5-18-19/h1-8,17H,9H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline has a molecular weight of 413.14 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline is sourced from PubChem (CID 102833729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).