(1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate

C17H20N2O — CID 177445000

IUPAC(1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
SMILESCCCC#Cc1ccccc1/C=[N+]1\N=C([O-])CC1(C)C
InChIInChI=1S/C17H20N2O/c1-4-5-6-9-14-10-7-8-11-15(14)13-19-17(2,3)12-16(20)18-19/h7-8,10-11,13H,4-5,12H2,1-3H3/b19-13-
InChIKeyTUAOXSFDRHMSQX-UYRXBGFRSA-N
MW268.36 g/mol
LogP2.13
Rot. Bonds2

About (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate

(1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate (PubChem CID 177445000) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
PubChem CID177445000
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
SMILESCCCC#Cc1ccccc1/C=[N+]1\N=C([O-])CC1(C)C
InChIInChI=1S/C17H20N2O/c1-4-5-6-9-14-10-7-8-11-15(14)13-19-17(2,3)12-16(20)18-19/h7-8,10-11,13H,4-5,12H2,1-3H3/b19-13-
InChIKeyTUAOXSFDRHMSQX-UYRXBGFRSA-N
XLogP2.13
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
AC1Nybhi
CID 5875398
(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 135083789
N-tert-butyl-1-[2-(3-methylbut-3-en-1-ynyl)phenyl]methanimine
CID 11107031
N-tert-butyl-1-(2-hex-1-ynylphenyl)methanimine
CID 11184081
(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 11206463
N-tert-butyl-1-[2-[2-(cyclohexen-1-yl)ethynyl]phenyl]methanimine
CID 11334602
(Z)-2-benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 11401051
(2E)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199807
(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
CID 14933813
(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
CID 15505754
(1Z)-1-[(4-tert-butylphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 44238619

Frequently Asked Questions

What is the IUPAC name of (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate (CID 177445000) is (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate is CCCC#Cc1ccccc1/C=[N+]1\N=C([O-])CC1(C)C.
What is the InChIKey of (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
The InChIKey is TUAOXSFDRHMSQX-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H20N2O/c1-4-5-6-9-14-10-7-8-11-15(14)13-19-17(2,3)12-16(20)18-19/h7-8,10-11,13H,4-5,12H2,1-3H3/b19-13-.
What are the key properties of (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate?
(1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate has a molecular weight of 268.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 177445000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).