ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium

C17H17F7N4O2 — CID 137147213

IUPACethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium
SMILESC/C=[N+](\C(=O)CCC(F)(OC(F)(F)F)C(F)(F)F)c1cn(C2=C[N-]CC=C2)nc1C
InChIInChI=1S/C17H17F7N4O2/c1-3-27(13-10-28(26-11(13)2)12-5-4-8-25-9-12)14(29)6-7-15(18,16(19,20)21)30-17(22,23)24/h3-5,9-10H,6-8H2,1-2H3/b27-3-
InChIKeyHHGWBLIDBAVBSS-MWCIZMGKSA-N
MW442.34 g/mol
LogP4.74
Rot. Bonds6

About ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium

ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium (PubChem CID 137147213) has the molecular formula C17H17F7N4O2 and a molecular weight of 442.34 g/mol. Its IUPAC name is ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium.

Molecular Properties

Compound Nameethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium
PubChem CID137147213
Molecular FormulaC17H17F7N4O2
Molecular Weight442.34 g/mol
Exact Mass442.12
IUPAC Nameethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium
SMILESC/C=[N+](\C(=O)CCC(F)(OC(F)(F)F)C(F)(F)F)c1cn(C2=C[N-]CC=C2)nc1C
InChIInChI=1S/C17H17F7N4O2/c1-3-27(13-10-28(26-11(13)2)12-5-4-8-25-9-12)14(29)6-7-15(18,16(19,20)21)30-17(22,23)24/h3-5,9-10H,6-8H2,1-2H3/b27-3-
InChIKeyHHGWBLIDBAVBSS-MWCIZMGKSA-N
XLogP4.74
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium?
The IUPAC name of ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium (CID 137147213) is ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium.
What is the SMILES notation for ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium?
The canonical SMILES for ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium is C/C=[N+](\C(=O)CCC(F)(OC(F)(F)F)C(F)(F)F)c1cn(C2=C[N-]CC=C2)nc1C.
What is the InChIKey of ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium?
The InChIKey is HHGWBLIDBAVBSS-MWCIZMGKSA-N. The full InChI is InChI=1S/C17H17F7N4O2/c1-3-27(13-10-28(26-11(13)2)12-5-4-8-25-9-12)14(29)6-7-15(18,16(19,20)21)30-17(22,23)24/h3-5,9-10H,6-8H2,1-2H3/b27-3-.
What are the key properties of ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium?
ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium has a molecular weight of 442.34 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium is sourced from PubChem (CID 137147213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).