N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline

C11H11BrN4 — CID 2726903

IUPACN-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline
SMILESCn1cc(Br)c(C=NNc2ccccc2)n1
InChIInChI=1S/C11H11BrN4/c1-16-8-10(12)11(15-16)7-13-14-9-5-3-2-4-6-9/h2-8,14H,1H3
InChIKeyYPCGKGHSNKYDCT-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.63
Rot. Bonds3

About N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline

N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline (PubChem CID 2726903) has the molecular formula C11H11BrN4 and a molecular weight of 279.14 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline
PubChem CID2726903
Molecular FormulaC11H11BrN4
Molecular Weight279.14 g/mol
Exact Mass278.02
IUPAC NameN-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline
SMILESCn1cc(Br)c(C=NNc2ccccc2)n1
InChIInChI=1S/C11H11BrN4/c1-16-8-10(12)11(15-16)7-13-14-9-5-3-2-4-6-9/h2-8,14H,1H3
InChIKeyYPCGKGHSNKYDCT-UHFFFAOYSA-N
XLogP2.63
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline (CID 2726903) is N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline is Cn1cc(Br)c(C=NNc2ccccc2)n1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline?
The InChIKey is YPCGKGHSNKYDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4/c1-16-8-10(12)11(15-16)7-13-14-9-5-3-2-4-6-9/h2-8,14H,1H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline?
N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline has a molecular weight of 279.14 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-3-yl)methylideneamino]aniline is sourced from PubChem (CID 2726903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).