methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate

C19H24F2N4O6 — CID 155205442

IUPACmethyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate
SMILESCOC(=O)[C@H](C)CCCC(OC)(OC)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1
InChIInChI=1S/C19H24F2N4O6/c1-12(17(26)29-2)6-5-8-19(30-3,31-4)15-10-13(7-9-22-15)16-14(25(27)28)11-23-24(16)18(20)21/h7,9-12,18H,5-6,8H2,1-4H3/t12-/m1/s1
InChIKeyWTHHEMYOQREICJ-GFCCVEGCSA-N
MW442.42 g/mol
LogP3.67
Rot. Bonds11

About methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate

methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate (PubChem CID 155205442) has the molecular formula C19H24F2N4O6 and a molecular weight of 442.42 g/mol. Its IUPAC name is methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate.

Molecular Properties

Compound Namemethyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate
PubChem CID155205442
Molecular FormulaC19H24F2N4O6
Molecular Weight442.42 g/mol
Exact Mass442.17
IUPAC Namemethyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate
SMILESCOC(=O)[C@H](C)CCCC(OC)(OC)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1
InChIInChI=1S/C19H24F2N4O6/c1-12(17(26)29-2)6-5-8-19(30-3,31-4)15-10-13(7-9-22-15)16-14(25(27)28)11-23-24(16)18(20)21/h7,9-12,18H,5-6,8H2,1-4H3/t12-/m1/s1
InChIKeyWTHHEMYOQREICJ-GFCCVEGCSA-N
XLogP3.67
TPSA118.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate?
The IUPAC name of methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate (CID 155205442) is methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate.
What is the SMILES notation for methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate?
The canonical SMILES for methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate is COC(=O)[C@H](C)CCCC(OC)(OC)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1.
What is the InChIKey of methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate?
The InChIKey is WTHHEMYOQREICJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24F2N4O6/c1-12(17(26)29-2)6-5-8-19(30-3,31-4)15-10-13(7-9-22-15)16-14(25(27)28)11-23-24(16)18(20)21/h7,9-12,18H,5-6,8H2,1-4H3/t12-/m1/s1.
What are the key properties of methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate?
methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate has a molecular weight of 442.42 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6,6-dimethoxy-2-methylhexanoate is sourced from PubChem (CID 155205442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).