ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate

C13H17F2N3O4 — CID 156823563

IUPACethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(n2cc([N+](=O)[O-])c(C(F)F)n2)CCCCC1
InChIInChI=1S/C13H17F2N3O4/c1-2-22-12(19)13(6-4-3-5-7-13)17-8-9(18(20)21)10(16-17)11(14)15/h8,11H,2-7H2,1H3
InChIKeyNRRHEZCEJIRJTD-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.95
Rot. Bonds5

About ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate

ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 156823563) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID156823563
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Nameethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(n2cc([N+](=O)[O-])c(C(F)F)n2)CCCCC1
InChIInChI=1S/C13H17F2N3O4/c1-2-22-12(19)13(6-4-3-5-7-13)17-8-9(18(20)21)10(16-17)11(14)15/h8,11H,2-7H2,1H3
InChIKeyNRRHEZCEJIRJTD-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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 ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate (CID 156823563) is ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1(n2cc([N+](=O)[O-])c(C(F)F)n2)CCCCC1.
What is the InChIKey of ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is NRRHEZCEJIRJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O4/c1-2-22-12(19)13(6-4-3-5-7-13)17-8-9(18(20)21)10(16-17)11(14)15/h8,11H,2-7H2,1H3.
What are the key properties of ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 156823563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).