6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid

C17H20F2N4O5 — CID 155710068

IUPAC6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid
SMILESCOC(CCCC(C)C(=O)O)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1
InChIInChI=1S/C17H20F2N4O5/c1-10(16(24)25)4-3-5-14(28-2)12-8-11(6-7-20-12)15-13(23(26)27)9-21-22(15)17(18)19/h6-10,14,17H,3-5H2,1-2H3,(H,24,25)
InChIKeyUJPHLJZKMHECBG-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.83
Rot. Bonds10

About 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid

6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid (PubChem CID 155710068) has the molecular formula C17H20F2N4O5 and a molecular weight of 398.37 g/mol. Its IUPAC name is 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid
PubChem CID155710068
Molecular FormulaC17H20F2N4O5
Molecular Weight398.37 g/mol
Exact Mass398.14
IUPAC Name6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid
SMILESCOC(CCCC(C)C(=O)O)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1
InChIInChI=1S/C17H20F2N4O5/c1-10(16(24)25)4-3-5-14(28-2)12-8-11(6-7-20-12)15-13(23(26)27)9-21-22(15)17(18)19/h6-10,14,17H,3-5H2,1-2H3,(H,24,25)
InChIKeyUJPHLJZKMHECBG-UHFFFAOYSA-N
XLogP3.83
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
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 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid?
The IUPAC name of 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid (CID 155710068) is 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid.
What is the SMILES notation for 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid?
The canonical SMILES for 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid is COC(CCCC(C)C(=O)O)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1.
What is the InChIKey of 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid?
The InChIKey is UJPHLJZKMHECBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O5/c1-10(16(24)25)4-3-5-14(28-2)12-8-11(6-7-20-12)15-13(23(26)27)9-21-22(15)17(18)19/h6-10,14,17H,3-5H2,1-2H3,(H,24,25).
What are the key properties of 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid?
6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid has a molecular weight of 398.37 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhexanoic acid is sourced from PubChem (CID 155710068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).