4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline

C12H12ClN3 — CID 12845057

IUPAC4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline
SMILESCn1ncc(Cl)c1/C=C/c1ccc(N)cc1
InChIInChI=1S/C12H12ClN3/c1-16-12(11(13)8-15-16)7-4-9-2-5-10(14)6-3-9/h2-8H,14H2,1H3/b7-4+
InChIKeySQLQPKTUMCXSOT-QPJJXVBHSA-N
MW233.70 g/mol
LogP2.83
Rot. Bonds2

About 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline

4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline (PubChem CID 12845057) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline
PubChem CID12845057
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline
SMILESCn1ncc(Cl)c1/C=C/c1ccc(N)cc1
InChIInChI=1S/C12H12ClN3/c1-16-12(11(13)8-15-16)7-4-9-2-5-10(14)6-3-9/h2-8H,14H2,1H3/b7-4+
InChIKeySQLQPKTUMCXSOT-QPJJXVBHSA-N
XLogP2.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline?
The IUPAC name of 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline (CID 12845057) is 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline is Cn1ncc(Cl)c1/C=C/c1ccc(N)cc1.
What is the InChIKey of 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline?
The InChIKey is SQLQPKTUMCXSOT-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-16-12(11(13)8-15-16)7-4-9-2-5-10(14)6-3-9/h2-8H,14H2,1H3/b7-4+.
What are the key properties of 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline?
4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline has a molecular weight of 233.70 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-chloro-1-methylpyrazol-5-yl)ethenyl]aniline is sourced from PubChem (CID 12845057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).