3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

C17H11Cl2FN2O — CID 3728641

IUPAC3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3cc(F)c(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H11Cl2FN2O/c1-10-2-4-12(5-3-10)22-8-11(9-23)17(21-22)13-6-16(20)15(19)7-14(13)18/h2-9H,1H3
InChIKeyKVQSJYWQFRMBBB-UHFFFAOYSA-N
MW349.19 g/mol
LogP5.11
Rot. Bonds3

About 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 3728641) has the molecular formula C17H11Cl2FN2O and a molecular weight of 349.19 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID3728641
Molecular FormulaC17H11Cl2FN2O
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3cc(F)c(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C17H11Cl2FN2O/c1-10-2-4-12(5-3-10)22-8-11(9-23)17(21-22)13-6-16(20)15(19)7-14(13)18/h2-9H,1H3
InChIKeyKVQSJYWQFRMBBB-UHFFFAOYSA-N
XLogP5.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.19
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 3728641) is 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2cc(C=O)c(-c3cc(F)c(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is KVQSJYWQFRMBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O/c1-10-2-4-12(5-3-10)22-8-11(9-23)17(21-22)13-6-16(20)15(19)7-14(13)18/h2-9H,1H3.
What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 349.19 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 3728641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).