(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one

C10H7F6N3O2 — CID 135753631

IUPAC(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one
SMILESCc1cc(/N=C/C(C(=O)C(F)(F)F)=C(/O)C(F)(F)F)n[nH]1
InChIInChI=1S/C10H7F6N3O2/c1-4-2-6(19-18-4)17-3-5(7(20)9(11,12)13)8(21)10(14,15)16/h2-3,20H,1H3,(H,18,19)/b7-5-,17-3+
InChIKeyLJRWHDWJSDFTGD-LTPYVXCESA-N
MW315.17 g/mol
LogP2.93
Rot. Bonds3

About (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one (PubChem CID 135753631) has the molecular formula C10H7F6N3O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one
PubChem CID135753631
Molecular FormulaC10H7F6N3O2
Molecular Weight315.17 g/mol
Exact Mass315.04
IUPAC Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one
SMILESCc1cc(/N=C/C(C(=O)C(F)(F)F)=C(/O)C(F)(F)F)n[nH]1
InChIInChI=1S/C10H7F6N3O2/c1-4-2-6(19-18-4)17-3-5(7(20)9(11,12)13)8(21)10(14,15)16/h2-3,20H,1H3,(H,18,19)/b7-5-,17-3+
InChIKeyLJRWHDWJSDFTGD-LTPYVXCESA-N
XLogP2.93
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one?
The IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one (CID 135753631) is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one?
The canonical SMILES for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one is Cc1cc(/N=C/C(C(=O)C(F)(F)F)=C(/O)C(F)(F)F)n[nH]1.
What is the InChIKey of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one?
The InChIKey is LJRWHDWJSDFTGD-LTPYVXCESA-N. The full InChI is InChI=1S/C10H7F6N3O2/c1-4-2-6(19-18-4)17-3-5(7(20)9(11,12)13)8(21)10(14,15)16/h2-3,20H,1H3,(H,18,19)/b7-5-,17-3+.
What are the key properties of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one?
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one has a molecular weight of 315.17 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]pent-3-en-2-one is sourced from PubChem (CID 135753631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).