4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid

C12H17F2N3O2 — CID 122029949

IUPAC4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C12H17F2N3O2/c13-11(14)7-17-6-10(5-15-17)16-9-3-1-8(2-4-9)12(18)19/h5-6,8-9,11,16H,1-4,7H2,(H,18,19)
InChIKeyVZUZHHGDHLOMSE-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.20
Rot. Bonds5

About 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid

4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122029949) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122029949
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C12H17F2N3O2/c13-11(14)7-17-6-10(5-15-17)16-9-3-1-8(2-4-9)12(18)19/h5-6,8-9,11,16H,1-4,7H2,(H,18,19)
InChIKeyVZUZHHGDHLOMSE-UHFFFAOYSA-N
XLogP2.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid (CID 122029949) is 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cnn(CC(F)F)c2)CC1.
What is the InChIKey of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VZUZHHGDHLOMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c13-11(14)7-17-6-10(5-15-17)16-9-3-1-8(2-4-9)12(18)19/h5-6,8-9,11,16H,1-4,7H2,(H,18,19).
What are the key properties of 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid?
4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).