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

C16H16BrN3O — CID 63333019

IUPAC3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2[nH]ncc2CNc2ccc(C)c(Br)c2)o1
InChIInChI=1S/C16H16BrN3O/c1-10-3-5-13(7-14(10)17)18-8-12-9-19-20-16(12)15-6-4-11(2)21-15/h3-7,9,18H,8H2,1-2H3,(H,19,20)
InChIKeyPDHDELPQFIFHGV-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.66
Rot. Bonds4

About 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline

3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 63333019) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
PubChem CID63333019
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2[nH]ncc2CNc2ccc(C)c(Br)c2)o1
InChIInChI=1S/C16H16BrN3O/c1-10-3-5-13(7-14(10)17)18-8-12-9-19-20-16(12)15-6-4-11(2)21-15/h3-7,9,18H,8H2,1-2H3,(H,19,20)
InChIKeyPDHDELPQFIFHGV-UHFFFAOYSA-N
XLogP4.66
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
CID 43760366
2,4,4-trimethyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]pentan-2-amine
CID 43788231
2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]but-3-yn-2-amine
CID 63997715
2-chloro-4-fluoro-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
CID 43774028
3-chloro-2-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline
CID 43758634
2-(hydroxymethyl)-2-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]propane-1,3-diol
CID 107850384
N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]butan-2-amine
CID 43756376
2-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]acetic acid
CID 43774244
1-(4-fluorophenyl)-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]methanamine
CID 43433346
2-methyl-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol
CID 63680783
2,2-dimethyl-3-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methylamino]propanenitrile
CID 104587090
2,2-dimethoxy-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 60817298

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline (CID 63333019) is 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline is Cc1ccc(-c2[nH]ncc2CNc2ccc(C)c(Br)c2)o1.
What is the InChIKey of 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is PDHDELPQFIFHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-10-3-5-13(7-14(10)17)18-8-12-9-19-20-16(12)15-6-4-11(2)21-15/h3-7,9,18H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline?
3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 346.23 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 63333019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).