5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde

C13H11Cl3N2O — CID 43328191

IUPAC5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2ccc(Cl)cc2Cl)c(Cl)c1C=O
InChIInChI=1S/C13H11Cl3N2O/c1-7(2)12-9(6-19)13(16)18(17-12)11-4-3-8(14)5-10(11)15/h3-7H,1-2H3
InChIKeyFIACUGUCRZFTFP-UHFFFAOYSA-N
MW317.60 g/mol
LogP4.77
Rot. Bonds3

About 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde

5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 43328191) has the molecular formula C13H11Cl3N2O and a molecular weight of 317.60 g/mol. Its IUPAC name is 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID43328191
Molecular FormulaC13H11Cl3N2O
Molecular Weight317.60 g/mol
Exact Mass315.99
IUPAC Name5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(-c2ccc(Cl)cc2Cl)c(Cl)c1C=O
InChIInChI=1S/C13H11Cl3N2O/c1-7(2)12-9(6-19)13(16)18(17-12)11-4-3-8(14)5-10(11)15/h3-7H,1-2H3
InChIKeyFIACUGUCRZFTFP-UHFFFAOYSA-N
XLogP4.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde (CID 43328191) is 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1nn(-c2ccc(Cl)cc2Cl)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is FIACUGUCRZFTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O/c1-7(2)12-9(6-19)13(16)18(17-12)11-4-3-8(14)5-10(11)15/h3-7H,1-2H3.
What are the key properties of 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde?
5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 317.60 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43328191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).