1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde

C17H8ClF6N3O2 — CID 167001828

IUPAC1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccc(-n3ccc(C(F)(F)F)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C17H8ClF6N3O2/c18-13-12(16(19,20)21)5-6-26(15(13)29)10-1-3-11(4-2-10)27-14(17(22,23)24)9(8-28)7-25-27/h1-8H
InChIKeyGIGOPPMCMLTKGQ-UHFFFAOYSA-N
MW435.71 g/mol
LogP4.53
Rot. Bonds3

About 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde

1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 167001828) has the molecular formula C17H8ClF6N3O2 and a molecular weight of 435.71 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID167001828
Molecular FormulaC17H8ClF6N3O2
Molecular Weight435.71 g/mol
Exact Mass435.02
IUPAC Name1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccc(-n3ccc(C(F)(F)F)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C17H8ClF6N3O2/c18-13-12(16(19,20)21)5-6-26(15(13)29)10-1-3-11(4-2-10)27-14(17(22,23)24)9(8-28)7-25-27/h1-8H
InChIKeyGIGOPPMCMLTKGQ-UHFFFAOYSA-N
XLogP4.53
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 167001828) is 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1cnn(-c2ccc(-n3ccc(C(F)(F)F)c(Cl)c3=O)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is GIGOPPMCMLTKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6N3O2/c18-13-12(16(19,20)21)5-6-26(15(13)29)10-1-3-11(4-2-10)27-14(17(22,23)24)9(8-28)7-25-27/h1-8H.
What are the key properties of 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 435.71 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 167001828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).