4-[1-(4-chloropyrazol-1-yl)ethyl]aniline

C11H12ClN3 — CID 61263528

IUPAC4-[1-(4-chloropyrazol-1-yl)ethyl]aniline
SMILESCC(c1ccc(N)cc1)n1cc(Cl)cn1
InChIInChI=1S/C11H12ClN3/c1-8(15-7-10(12)6-14-15)9-2-4-11(13)5-3-9/h2-8H,13H2,1H3
InChIKeyDPVWAAMYNVZINB-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.73
Rot. Bonds2

About 4-[1-(4-chloropyrazol-1-yl)ethyl]aniline

4-[1-(4-chloropyrazol-1-yl)ethyl]aniline (PubChem CID 61263528) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 4-[1-(4-chloropyrazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[1-(4-chloropyrazol-1-yl)ethyl]aniline
PubChem CID61263528
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name4-[1-(4-chloropyrazol-1-yl)ethyl]aniline
SMILESCC(c1ccc(N)cc1)n1cc(Cl)cn1
InChIInChI=1S/C11H12ClN3/c1-8(15-7-10(12)6-14-15)9-2-4-11(13)5-3-9/h2-8H,13H2,1H3
InChIKeyDPVWAAMYNVZINB-UHFFFAOYSA-N
XLogP2.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.73
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-[1-(4-chloropyrazol-1-yl)ethyl]aniline?
The IUPAC name of 4-[1-(4-chloropyrazol-1-yl)ethyl]aniline (CID 61263528) is 4-[1-(4-chloropyrazol-1-yl)ethyl]aniline.
What is the SMILES notation for 4-[1-(4-chloropyrazol-1-yl)ethyl]aniline?
The canonical SMILES for 4-[1-(4-chloropyrazol-1-yl)ethyl]aniline is CC(c1ccc(N)cc1)n1cc(Cl)cn1.
What is the InChIKey of 4-[1-(4-chloropyrazol-1-yl)ethyl]aniline?
The InChIKey is DPVWAAMYNVZINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-8(15-7-10(12)6-14-15)9-2-4-11(13)5-3-9/h2-8H,13H2,1H3.
What are the key properties of 4-[1-(4-chloropyrazol-1-yl)ethyl]aniline?
4-[1-(4-chloropyrazol-1-yl)ethyl]aniline has a molecular weight of 221.69 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloropyrazol-1-yl)ethyl]aniline is sourced from PubChem (CID 61263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).