methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate

C18H20F2N4O5 — CID 155710067

IUPACmethyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate
SMILESCOC(=O)C(C)C/C=C/C(OC)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1
InChIInChI=1S/C18H20F2N4O5/c1-11(17(25)29-3)5-4-6-15(28-2)13-9-12(7-8-21-13)16-14(24(26)27)10-22-23(16)18(19)20/h4,6-11,15,18H,5H2,1-3H3/b6-4+
InChIKeyMLAVLAMKSPTUMB-GQCTYLIASA-N
MW410.38 g/mol
LogP3.69
Rot. Bonds9

About methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate

methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate (PubChem CID 155710067) has the molecular formula C18H20F2N4O5 and a molecular weight of 410.38 g/mol. Its IUPAC name is methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate
PubChem CID155710067
Molecular FormulaC18H20F2N4O5
Molecular Weight410.38 g/mol
Exact Mass410.14
IUPAC Namemethyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate
SMILESCOC(=O)C(C)C/C=C/C(OC)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1
InChIInChI=1S/C18H20F2N4O5/c1-11(17(25)29-3)5-4-6-15(28-2)13-9-12(7-8-21-13)16-14(24(26)27)10-22-23(16)18(19)20/h4,6-11,15,18H,5H2,1-3H3/b6-4+
InChIKeyMLAVLAMKSPTUMB-GQCTYLIASA-N
XLogP3.69
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate (CID 155710067) is methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate is COC(=O)C(C)C/C=C/C(OC)c1cc(-c2c([N+](=O)[O-])cnn2C(F)F)ccn1.
What is the InChIKey of methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate?
The InChIKey is MLAVLAMKSPTUMB-GQCTYLIASA-N. The full InChI is InChI=1S/C18H20F2N4O5/c1-11(17(25)29-3)5-4-6-15(28-2)13-9-12(7-8-21-13)16-14(24(26)27)10-22-23(16)18(19)20/h4,6-11,15,18H,5H2,1-3H3/b6-4+.
What are the key properties of methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate?
methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate has a molecular weight of 410.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-6-methoxy-2-methylhex-4-enoate is sourced from PubChem (CID 155710067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).