3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline

C12H13Cl2N3O — CID 114273683

IUPAC3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline
SMILESCC(C)Oc1cnn(-c2c(Cl)cc(N)cc2Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c1-7(2)18-9-5-16-17(6-9)12-10(13)3-8(15)4-11(12)14/h3-7H,15H2,1-2H3
InChIKeyLYWCTTCPDSDROE-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.55
Rot. Bonds3

About 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline

3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline (PubChem CID 114273683) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline
PubChem CID114273683
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline
SMILESCC(C)Oc1cnn(-c2c(Cl)cc(N)cc2Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c1-7(2)18-9-5-16-17(6-9)12-10(13)3-8(15)4-11(12)14/h3-7H,15H2,1-2H3
InChIKeyLYWCTTCPDSDROE-UHFFFAOYSA-N
XLogP3.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)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 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline?
The IUPAC name of 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline (CID 114273683) is 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline?
The canonical SMILES for 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline is CC(C)Oc1cnn(-c2c(Cl)cc(N)cc2Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline?
The InChIKey is LYWCTTCPDSDROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-7(2)18-9-5-16-17(6-9)12-10(13)3-8(15)4-11(12)14/h3-7H,15H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline?
3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline has a molecular weight of 286.16 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline is sourced from PubChem (CID 114273683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).