3-chloro-4-pyrazol-1-ylaniline

C9H8ClN3 — CID 16772207

IUPAC3-chloro-4-pyrazol-1-ylaniline
SMILESNc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C9H8ClN3/c10-8-6-7(11)2-3-9(8)13-5-1-4-12-13/h1-6H,11H2
InChIKeyXXJNXGKJWVBKPG-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.11
Rot. Bonds1

About 3-chloro-4-pyrazol-1-ylaniline

3-chloro-4-pyrazol-1-ylaniline (PubChem CID 16772207) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 3-chloro-4-pyrazol-1-ylaniline.

Molecular Properties

Compound Name3-chloro-4-pyrazol-1-ylaniline
PubChem CID16772207
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name3-chloro-4-pyrazol-1-ylaniline
SMILESNc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C9H8ClN3/c10-8-6-7(11)2-3-9(8)13-5-1-4-12-13/h1-6H,11H2
InChIKeyXXJNXGKJWVBKPG-UHFFFAOYSA-N
XLogP2.11
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.11
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 3-chloro-4-pyrazol-1-ylaniline?
The IUPAC name of 3-chloro-4-pyrazol-1-ylaniline (CID 16772207) is 3-chloro-4-pyrazol-1-ylaniline.
What is the SMILES notation for 3-chloro-4-pyrazol-1-ylaniline?
The canonical SMILES for 3-chloro-4-pyrazol-1-ylaniline is Nc1ccc(-n2cccn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-pyrazol-1-ylaniline?
The InChIKey is XXJNXGKJWVBKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c10-8-6-7(11)2-3-9(8)13-5-1-4-12-13/h1-6H,11H2.
What are the key properties of 3-chloro-4-pyrazol-1-ylaniline?
3-chloro-4-pyrazol-1-ylaniline has a molecular weight of 193.64 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pyrazol-1-ylaniline is sourced from PubChem (CID 16772207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).