ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate

C13H20FN3O4 — CID 174336270

IUPACethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate
SMILESCCCC(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cc(F)n(C)n1
InChIInChI=1S/C13H20FN3O4/c1-4-6-9(13(18)21-5-2)10(8-17(19)20)11-7-12(14)16(3)15-11/h7,9-10H,4-6,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyZWYMBNPXSBFLGF-AXDSSHIGSA-N
MW301.32 g/mol
LogP1.90
Rot. Bonds8

About ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate

ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate (PubChem CID 174336270) has the molecular formula C13H20FN3O4 and a molecular weight of 301.32 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate
PubChem CID174336270
Molecular FormulaC13H20FN3O4
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Nameethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate
SMILESCCCC(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cc(F)n(C)n1
InChIInChI=1S/C13H20FN3O4/c1-4-6-9(13(18)21-5-2)10(8-17(19)20)11-7-12(14)16(3)15-11/h7,9-10H,4-6,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyZWYMBNPXSBFLGF-AXDSSHIGSA-N
XLogP1.90
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.90
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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Related Compounds

diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154617837
diethyl 2-[(1R)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154617983
diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
CID 154618000
diethyl 2-[(1R)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 154618001
ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate
CID 154618004
ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
CID 154618033
Diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154673431
Diethyl 2-[2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 155024464
Diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
CID 155024498
diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]propanedioate
CID 155032870
(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid
CID 155046788
diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate
CID 155105410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate?
The IUPAC name of ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate (CID 174336270) is ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate.
What is the SMILES notation for ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate?
The canonical SMILES for ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate is CCCC(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cc(F)n(C)n1.
What is the InChIKey of ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate?
The InChIKey is ZWYMBNPXSBFLGF-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H20FN3O4/c1-4-6-9(13(18)21-5-2)10(8-17(19)20)11-7-12(14)16(3)15-11/h7,9-10H,4-6,8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate?
ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate has a molecular weight of 301.32 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate is sourced from PubChem (CID 174336270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).