4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

C15H14BrN3S — CID 43758839

IUPAC4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1cc(Br)ccc1NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C15H14BrN3S/c1-10-7-12(16)4-5-13(10)17-8-11-9-18-19-15(11)14-3-2-6-20-14/h2-7,9,17H,8H2,1H3,(H,18,19)
InChIKeyULRPDEVTOFATAJ-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.82
Rot. Bonds4

About 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline

4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 43758839) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID43758839
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1cc(Br)ccc1NCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C15H14BrN3S/c1-10-7-12(16)4-5-13(10)17-8-11-9-18-19-15(11)14-3-2-6-20-14/h2-7,9,17H,8H2,1H3,(H,18,19)
InChIKeyULRPDEVTOFATAJ-UHFFFAOYSA-N
XLogP4.82
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43764924
2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 79041980
4-chloro-2-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43785115
2-methoxy-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43757837
2-(methoxymethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43779830
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]thiophen-3-amine
CID 66349893
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1H-indazol-4-amine
CID 60931249
2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 107610739
2,6-dichloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 83078504
4-chloro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 83166919
1,3,5-trimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrazol-4-amine
CID 43768889
5-bromo-6-chloro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 103930517

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline (CID 43758839) is 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is Cc1cc(Br)ccc1NCc1cn[nH]c1-c1cccs1.
What is the InChIKey of 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is ULRPDEVTOFATAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S/c1-10-7-12(16)4-5-13(10)17-8-11-9-18-19-15(11)14-3-2-6-20-14/h2-7,9,17H,8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline?
4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 348.27 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43758839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).