4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline

C13H15N3 — CID 12845041

IUPAC4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline
SMILESCc1nn(C)cc1/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H15N3/c1-10-12(9-16(2)15-10)6-3-11-4-7-13(14)8-5-11/h3-9H,14H2,1-2H3/b6-3+
InChIKeyMQKJYUOHZLBSRO-ZZXKWVIFSA-N
MW213.28 g/mol
LogP2.48
Rot. Bonds2

About 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline

4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline (PubChem CID 12845041) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline
PubChem CID12845041
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline
SMILESCc1nn(C)cc1/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H15N3/c1-10-12(9-16(2)15-10)6-3-11-4-7-13(14)8-5-11/h3-9H,14H2,1-2H3/b6-3+
InChIKeyMQKJYUOHZLBSRO-ZZXKWVIFSA-N
XLogP2.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline?
The IUPAC name of 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline (CID 12845041) is 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline is Cc1nn(C)cc1/C=C/c1ccc(N)cc1.
What is the InChIKey of 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline?
The InChIKey is MQKJYUOHZLBSRO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15N3/c1-10-12(9-16(2)15-10)6-3-11-4-7-13(14)8-5-11/h3-9H,14H2,1-2H3/b6-3+.
What are the key properties of 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline?
4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline has a molecular weight of 213.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]aniline is sourced from PubChem (CID 12845041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).