4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid

C13H19F2N3O2 — CID 175181284

IUPAC4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESNc1cn(CCC2CCC(C(=O)O)CC2)nc1C(F)F
InChIInChI=1S/C13H19F2N3O2/c14-12(15)11-10(16)7-18(17-11)6-5-8-1-3-9(4-2-8)13(19)20/h7-9,12H,1-6,16H2,(H,19,20)
InChIKeyPTKLDRWPMHJFFD-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.68
Rot. Bonds5

About 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid

4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 175181284) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID175181284
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESNc1cn(CCC2CCC(C(=O)O)CC2)nc1C(F)F
InChIInChI=1S/C13H19F2N3O2/c14-12(15)11-10(16)7-18(17-11)6-5-8-1-3-9(4-2-8)13(19)20/h7-9,12H,1-6,16H2,(H,19,20)
InChIKeyPTKLDRWPMHJFFD-UHFFFAOYSA-N
XLogP2.68
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid (CID 175181284) is 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid is Nc1cn(CCC2CCC(C(=O)O)CC2)nc1C(F)F.
What is the InChIKey of 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is PTKLDRWPMHJFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c14-12(15)11-10(16)7-18(17-11)6-5-8-1-3-9(4-2-8)13(19)20/h7-9,12H,1-6,16H2,(H,19,20).
What are the key properties of 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175181284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).