methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate

C13H17F2N3O4 — CID 146599470

IUPACmethyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H17F2N3O4/c1-22-11(19)6-8-2-4-9(5-3-8)17-7-10(18(20)21)12(16-17)13(14)15/h7-9,13H,2-6H2,1H3
InChIKeyHJOYTIIRKICCDC-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate

methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate (PubChem CID 146599470) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate
PubChem CID146599470
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Namemethyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H17F2N3O4/c1-22-11(19)6-8-2-4-9(5-3-8)17-7-10(18(20)21)12(16-17)13(14)15/h7-9,13H,2-6H2,1H3
InChIKeyHJOYTIIRKICCDC-UHFFFAOYSA-N
XLogP3.02
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate (CID 146599470) is methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate is COC(=O)CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate?
The InChIKey is HJOYTIIRKICCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O4/c1-22-11(19)6-8-2-4-9(5-3-8)17-7-10(18(20)21)12(16-17)13(14)15/h7-9,13H,2-6H2,1H3.
What are the key properties of methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate?
methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate has a molecular weight of 317.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate is sourced from PubChem (CID 146599470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).