1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid

C18H18F5N3O3 — CID 175363728

IUPAC1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid
SMILESO=CC1CCC(n2cc(N3C(C(F)(F)F)=CC=CC3C(=O)O)c(C(F)F)n2)CC1
InChIInChI=1S/C18H18F5N3O3/c19-16(20)15-13(8-25(24-15)11-6-4-10(9-27)5-7-11)26-12(17(28)29)2-1-3-14(26)18(21,22)23/h1-3,8-12,16H,4-7H2,(H,28,29)
InChIKeyUGBCXYYWKLETCU-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.03
Rot. Bonds5

About 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid

1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid (PubChem CID 175363728) has the molecular formula C18H18F5N3O3 and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid
PubChem CID175363728
Molecular FormulaC18H18F5N3O3
Molecular Weight419.35 g/mol
Exact Mass419.13
IUPAC Name1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid
SMILESO=CC1CCC(n2cc(N3C(C(F)(F)F)=CC=CC3C(=O)O)c(C(F)F)n2)CC1
InChIInChI=1S/C18H18F5N3O3/c19-16(20)15-13(8-25(24-15)11-6-4-10(9-27)5-7-11)26-12(17(28)29)2-1-3-14(26)18(21,22)23/h1-3,8-12,16H,4-7H2,(H,28,29)
InChIKeyUGBCXYYWKLETCU-UHFFFAOYSA-N
XLogP4.03
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid
CID 146599374

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid?
The IUPAC name of 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid (CID 175363728) is 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid?
The canonical SMILES for 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid is O=CC1CCC(n2cc(N3C(C(F)(F)F)=CC=CC3C(=O)O)c(C(F)F)n2)CC1.
What is the InChIKey of 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid?
The InChIKey is UGBCXYYWKLETCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O3/c19-16(20)15-13(8-25(24-15)11-6-4-10(9-27)5-7-11)26-12(17(28)29)2-1-3-14(26)18(21,22)23/h1-3,8-12,16H,4-7H2,(H,28,29).
What are the key properties of 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid?
1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid has a molecular weight of 419.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 175363728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).