5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde

C12H8Cl2F3N3O — CID 19778312

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C=O
InChIInChI=1S/C12H8Cl2F3N3O/c1-5-7(4-21)11(18)20(19-5)10-8(13)2-6(3-9(10)14)12(15,16)17/h2-4H,18H2,1H3
InChIKeyGBJLTTHEBKXDRI-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.90
Rot. Bonds2

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde (PubChem CID 19778312) has the molecular formula C12H8Cl2F3N3O and a molecular weight of 338.12 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde
PubChem CID19778312
Molecular FormulaC12H8Cl2F3N3O
Molecular Weight338.12 g/mol
Exact Mass337.00
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C=O
InChIInChI=1S/C12H8Cl2F3N3O/c1-5-7(4-21)11(18)20(19-5)10-8(13)2-6(3-9(10)14)12(15,16)17/h2-4H,18H2,1H3
InChIKeyGBJLTTHEBKXDRI-UHFFFAOYSA-N
XLogP3.90
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde 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 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde (CID 19778312) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde is Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C=O.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde?
The InChIKey is GBJLTTHEBKXDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O/c1-5-7(4-21)11(18)20(19-5)10-8(13)2-6(3-9(10)14)12(15,16)17/h2-4H,18H2,1H3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde has a molecular weight of 338.12 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 19778312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).