3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline

C9H6Cl3N3 — CID 67683226

IUPAC3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline
SMILESNc1cc(Cl)c(Cl)c(-c2[nH]ncc2Cl)c1
InChIInChI=1S/C9H6Cl3N3/c10-6-2-4(13)1-5(8(6)12)9-7(11)3-14-15-9/h1-3H,13H2,(H,14,15)
InChIKeyKXCJQOOCLFUYCL-UHFFFAOYSA-N
MW262.53 g/mol
LogP3.62
Rot. Bonds1

About 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline

3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline (PubChem CID 67683226) has the molecular formula C9H6Cl3N3 and a molecular weight of 262.53 g/mol. Its IUPAC name is 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound Name3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline
PubChem CID67683226
Molecular FormulaC9H6Cl3N3
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline
SMILESNc1cc(Cl)c(Cl)c(-c2[nH]ncc2Cl)c1
InChIInChI=1S/C9H6Cl3N3/c10-6-2-4(13)1-5(8(6)12)9-7(11)3-14-15-9/h1-3H,13H2,(H,14,15)
InChIKeyKXCJQOOCLFUYCL-UHFFFAOYSA-N
XLogP3.62
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline?
The IUPAC name of 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline (CID 67683226) is 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline.
What is the SMILES notation for 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline?
The canonical SMILES for 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline is Nc1cc(Cl)c(Cl)c(-c2[nH]ncc2Cl)c1.
What is the InChIKey of 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline?
The InChIKey is KXCJQOOCLFUYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3N3/c10-6-2-4(13)1-5(8(6)12)9-7(11)3-14-15-9/h1-3H,13H2,(H,14,15).
What are the key properties of 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline?
3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline has a molecular weight of 262.53 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-(4-chloro-1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 67683226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).