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

C12H17F2N3O2 — CID 175363726

IUPAC4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESNc1cn(CC2CCC(C(=O)O)CC2)nc1C(F)F
InChIInChI=1S/C12H17F2N3O2/c13-11(14)10-9(15)6-17(16-10)5-7-1-3-8(4-2-7)12(18)19/h6-8,11H,1-5,15H2,(H,18,19)
InChIKeyQXUAGOIJVYOBDL-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.29
Rot. Bonds4

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

4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 175363726) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID175363726
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESNc1cn(CC2CCC(C(=O)O)CC2)nc1C(F)F
InChIInChI=1S/C12H17F2N3O2/c13-11(14)10-9(15)6-17(16-10)5-7-1-3-8(4-2-7)12(18)19/h6-8,11H,1-5,15H2,(H,18,19)
InChIKeyQXUAGOIJVYOBDL-UHFFFAOYSA-N
XLogP2.29
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 175363726) is 4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid is Nc1cn(CC2CCC(C(=O)O)CC2)nc1C(F)F.
What is the InChIKey of 4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QXUAGOIJVYOBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c13-11(14)10-9(15)6-17(16-10)5-7-1-3-8(4-2-7)12(18)19/h6-8,11H,1-5,15H2,(H,18,19).
What are the key properties of 4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175363726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).