3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid

C28H28F6N6O3 — CID 158313066

IUPAC3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)O.CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O
InChIInChI=1S/C14H14F3N3O2.C14H14F3N3O/c1-13(2,3)11-9(12(21)22)7-20(19-11)10-5-4-8(6-18-10)14(15,16)17;1-13(2,3)12-9(8-21)7-20(19-12)11-5-4-10(6-18-11)14(15,16)17/h4-7H,1-3H3,(H,21,22);4-8H,1-3H3
InChIKeyGNXIAEIHQQYCEU-UHFFFAOYSA-N
MW610.56 g/mol
LogP6.68
Rot. Bonds4

About 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid

3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 158313066) has the molecular formula C28H28F6N6O3 and a molecular weight of 610.56 g/mol. Its IUPAC name is 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID158313066
Molecular FormulaC28H28F6N6O3
Molecular Weight610.56 g/mol
Exact Mass610.21
IUPAC Name3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)O.CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O
InChIInChI=1S/C14H14F3N3O2.C14H14F3N3O/c1-13(2,3)11-9(12(21)22)7-20(19-11)10-5-4-8(6-18-10)14(15,16)17;1-13(2,3)12-9(8-21)7-20(19-12)11-5-4-10(6-18-11)14(15,16)17/h4-7H,1-3H3,(H,21,22);4-8H,1-3H3
InChIKeyGNXIAEIHQQYCEU-UHFFFAOYSA-N
XLogP6.68
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Pyridinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 16787723
5-(propan-2-yl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 25312759
5-methyl-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 16227845
5-Methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 16777624
5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 17485406
5-methyl-1-(4-methylpyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 24253044
5-Ethyl-1-(2-pyridinyl)-1H-pyrazole-4-carboxylic acid
CID 25313256
2-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 75533536
ethyl 5-(trifluoromethyl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 25323810
1-(pyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid hydrochloride
CID 134690748
6-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 125495311
6-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 139220135

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid (CID 158313066) is 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid is CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)O.CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O.
What is the InChIKey of 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is GNXIAEIHQQYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2.C14H14F3N3O/c1-13(2,3)11-9(12(21)22)7-20(19-11)10-5-4-8(6-18-10)14(15,16)17;1-13(2,3)12-9(8-21)7-20(19-12)11-5-4-10(6-18-11)14(15,16)17/h4-7H,1-3H3,(H,21,22);4-8H,1-3H3.
What are the key properties of 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 610.56 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbaldehyde;3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 158313066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).