3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde

C14H13Cl2FN2O — CID 79150344

IUPAC3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccc(Cl)c(F)c2)c(Cl)c1C=O
InChIInChI=1S/C14H13Cl2FN2O/c1-14(2,3)12-9(7-20)13(16)19(18-12)8-4-5-10(15)11(17)6-8/h4-7H,1-3H3
InChIKeyROJURJJJGYVDFH-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.43
Rot. Bonds2

About 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde

3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 79150344) has the molecular formula C14H13Cl2FN2O and a molecular weight of 315.18 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID79150344
Molecular FormulaC14H13Cl2FN2O
Molecular Weight315.18 g/mol
Exact Mass314.04
IUPAC Name3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccc(Cl)c(F)c2)c(Cl)c1C=O
InChIInChI=1S/C14H13Cl2FN2O/c1-14(2,3)12-9(7-20)13(16)19(18-12)8-4-5-10(15)11(17)6-8/h4-7H,1-3H3
InChIKeyROJURJJJGYVDFH-UHFFFAOYSA-N
XLogP4.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.43
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 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde (CID 79150344) is 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde is CC(C)(C)c1nn(-c2ccc(Cl)c(F)c2)c(Cl)c1C=O.
What is the InChIKey of 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is ROJURJJJGYVDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O/c1-14(2,3)12-9(7-20)13(16)19(18-12)8-4-5-10(15)11(17)6-8/h4-7H,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde?
3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 315.18 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 79150344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).