4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid

C15H21F2N3O3 — CID 119229820

IUPAC4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H21F2N3O3/c1-8-12(9(2)20(19-8)15(16)17)7-13(21)18-11-5-3-10(4-6-11)14(22)23/h10-11,15H,3-7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJQERFBJMDJBVEX-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.20
Rot. Bonds5

About 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid

4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119229820) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119229820
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H21F2N3O3/c1-8-12(9(2)20(19-8)15(16)17)7-13(21)18-11-5-3-10(4-6-11)14(22)23/h10-11,15H,3-7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJQERFBJMDJBVEX-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
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-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid (CID 119229820) is 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid is Cc1nn(C(F)F)c(C)c1CC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JQERFBJMDJBVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-8-12(9(2)20(19-8)15(16)17)7-13(21)18-11-5-3-10(4-6-11)14(22)23/h10-11,15H,3-7H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 329.35 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-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).