2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid

C13H17F2N3O4 — CID 146599317

IUPAC2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid
SMILESCC(C(=O)O)C1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H17F2N3O4/c1-7(13(19)20)8-2-4-9(5-3-8)17-6-10(18(21)22)11(16-17)12(14)15/h6-9,12H,2-5H2,1H3,(H,19,20)
InChIKeyODUBXCNYLAURCL-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid

2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid (PubChem CID 146599317) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid
PubChem CID146599317
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Name2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid
SMILESCC(C(=O)O)C1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H17F2N3O4/c1-7(13(19)20)8-2-4-9(5-3-8)17-6-10(18(21)22)11(16-17)12(14)15/h6-9,12H,2-5H2,1H3,(H,19,20)
InChIKeyODUBXCNYLAURCL-UHFFFAOYSA-N
XLogP3.18
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid?
The IUPAC name of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid (CID 146599317) is 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid?
The canonical SMILES for 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid is CC(C(=O)O)C1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid?
The InChIKey is ODUBXCNYLAURCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O4/c1-7(13(19)20)8-2-4-9(5-3-8)17-6-10(18(21)22)11(16-17)12(14)15/h6-9,12H,2-5H2,1H3,(H,19,20).
What are the key properties of 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid?
2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid has a molecular weight of 317.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid is sourced from PubChem (CID 146599317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).