ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate

C13H19F2N4O2+ — CID 177019116

IUPACethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate
SMILESCCOC(=O)CC(/C=C(\N)C(C)(F)F)=N\c1cc[nH][n+]1C
InChIInChI=1S/C13H18F2N4O2/c1-4-21-12(20)8-9(7-10(16)13(2,14)15)18-11-5-6-17-19(11)3/h5-7H,4,8H2,1-3H3,(H2,16,17,18)/p+1
InChIKeyRLODAZDXJBTJQV-UHFFFAOYSA-O
MW301.32 g/mol
LogP1.36
Rot. Bonds6

About ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate

ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate (PubChem CID 177019116) has the molecular formula C13H19F2N4O2+ and a molecular weight of 301.32 g/mol. Its IUPAC name is ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate
PubChem CID177019116
Molecular FormulaC13H19F2N4O2+
Molecular Weight301.32 g/mol
Exact Mass301.15
IUPAC Nameethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate
SMILESCCOC(=O)CC(/C=C(\N)C(C)(F)F)=N\c1cc[nH][n+]1C
InChIInChI=1S/C13H18F2N4O2/c1-4-21-12(20)8-9(7-10(16)13(2,14)15)18-11-5-6-17-19(11)3/h5-7H,4,8H2,1-3H3,(H2,16,17,18)/p+1
InChIKeyRLODAZDXJBTJQV-UHFFFAOYSA-O
XLogP1.36
TPSA84.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 129278751
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
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ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate
CID 54067537
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
ethyl 3-(4-methylanilino)propanoate
CID 23052674
diethyl propanedioate;titanium
CID 174779178

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate?
The IUPAC name of ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate (CID 177019116) is ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate.
What is the SMILES notation for ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate?
The canonical SMILES for ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate is CCOC(=O)CC(/C=C(\N)C(C)(F)F)=N\c1cc[nH][n+]1C.
What is the InChIKey of ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate?
The InChIKey is RLODAZDXJBTJQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18F2N4O2/c1-4-21-12(20)8-9(7-10(16)13(2,14)15)18-11-5-6-17-19(11)3/h5-7H,4,8H2,1-3H3,(H2,16,17,18)/p+1.
What are the key properties of ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate?
ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate has a molecular weight of 301.32 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-amino-6,6-difluoro-3-[(2-methyl-1H-pyrazol-2-ium-3-yl)imino]hept-4-enoate is sourced from PubChem (CID 177019116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).