N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine

C12H14BrN3 — CID 115556752

IUPACN-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine
SMILESCc1ccc(CNc2cnn(C)c2)c(Br)c1
InChIInChI=1S/C12H14BrN3/c1-9-3-4-10(12(13)5-9)6-14-11-7-15-16(2)8-11/h3-5,7-8,14H,6H2,1-2H3
InChIKeyVBMSSFJRBBLSOM-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.10
Rot. Bonds3

About N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine

N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine (PubChem CID 115556752) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine
PubChem CID115556752
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine
SMILESCc1ccc(CNc2cnn(C)c2)c(Br)c1
InChIInChI=1S/C12H14BrN3/c1-9-3-4-10(12(13)5-9)6-14-11-7-15-16(2)8-11/h3-5,7-8,14H,6H2,1-2H3
InChIKeyVBMSSFJRBBLSOM-UHFFFAOYSA-N
XLogP3.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine (CID 115556752) is N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine is Cc1ccc(CNc2cnn(C)c2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine?
The InChIKey is VBMSSFJRBBLSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-9-3-4-10(12(13)5-9)6-14-11-7-15-16(2)8-11/h3-5,7-8,14H,6H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine?
N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine has a molecular weight of 280.17 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 115556752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).