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

C15H21F2N3O5 — CID 146598535

IUPACethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate
SMILESCCOC(=O)COCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C15H21F2N3O5/c1-2-25-13(21)9-24-8-10-3-5-11(6-4-10)19-7-12(20(22)23)14(18-19)15(16)17/h7,10-11,15H,2-6,8-9H2,1H3
InChIKeyUJEAYRRJMFPRIO-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.04
Rot. Bonds8

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

ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate (PubChem CID 146598535) has the molecular formula C15H21F2N3O5 and a molecular weight of 361.35 g/mol. Its IUPAC name is ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate
PubChem CID146598535
Molecular FormulaC15H21F2N3O5
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Nameethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate
SMILESCCOC(=O)COCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C15H21F2N3O5/c1-2-25-13(21)9-24-8-10-3-5-11(6-4-10)19-7-12(20(22)23)14(18-19)15(16)17/h7,10-11,15H,2-6,8-9H2,1H3
InChIKeyUJEAYRRJMFPRIO-UHFFFAOYSA-N
XLogP3.04
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate?
The IUPAC name of ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate (CID 146598535) is ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate is CCOC(=O)COCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate?
The InChIKey is UJEAYRRJMFPRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O5/c1-2-25-13(21)9-24-8-10-3-5-11(6-4-10)19-7-12(20(22)23)14(18-19)15(16)17/h7,10-11,15H,2-6,8-9H2,1H3.
What are the key properties of ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate?
ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate has a molecular weight of 361.35 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate is sourced from PubChem (CID 146598535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).