3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid

C22H16F6N6O3 — CID 159368161

IUPAC3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1C(=O)O.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1C=O
InChIInChI=1S/C11H8F3N3O2.C11H8F3N3O/c1-6-8(10(18)19)5-17(16-6)7-2-3-9(15-4-7)11(12,13)14;1-7-8(6-18)5-17(16-7)9-2-3-10(15-4-9)11(12,13)14/h2-5H,1H3,(H,18,19);2-6H,1H3
InChIKeyLJJWIYLZTZELGD-UHFFFAOYSA-N
MW526.40 g/mol
LogP4.70
Rot. Bonds4

About 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid

3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 159368161) has the molecular formula C22H16F6N6O3 and a molecular weight of 526.40 g/mol. Its IUPAC name is 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID159368161
Molecular FormulaC22H16F6N6O3
Molecular Weight526.40 g/mol
Exact Mass526.12
IUPAC Name3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1C(=O)O.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1C=O
InChIInChI=1S/C11H8F3N3O2.C11H8F3N3O/c1-6-8(10(18)19)5-17(16-6)7-2-3-9(15-4-7)11(12,13)14;1-7-8(6-18)5-17(16-7)9-2-3-10(15-4-9)11(12,13)14/h2-5H,1H3,(H,18,19);2-6H,1H3
InChIKeyLJJWIYLZTZELGD-UHFFFAOYSA-N
XLogP4.70
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid (CID 159368161) is 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid is Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1C(=O)O.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1C=O.
What is the InChIKey of 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is LJJWIYLZTZELGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C11H8F3N3O/c1-6-8(10(18)19)5-17(16-6)7-2-3-9(15-4-7)11(12,13)14;1-7-8(6-18)5-17(16-7)9-2-3-10(15-4-9)11(12,13)14/h2-5H,1H3,(H,18,19);2-6H,1H3.
What are the key properties of 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid?
3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 526.40 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carbaldehyde;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 159368161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).