1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate

C12H13ClN2O — CID 5259878

IUPAC1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N[N+]1=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-12(2)7-11(16)14-15(12)8-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyPFYCKPMXMIRFHD-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.63
Rot. Bonds1

About 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate

1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (PubChem CID 5259878) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
PubChem CID5259878
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N[N+]1=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-12(2)7-11(16)14-15(12)8-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyPFYCKPMXMIRFHD-UHFFFAOYSA-N
XLogP1.63
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzaldehyde, p-chloro-, dimethylhydrazone
CID 9578518
(2E)-2-[(3,4-dichlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 5918495
(2E)-2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 5921320
(2E)-2-[(2-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 5930717
(z)-N-(t-butyl)-1-(4-chlorophenyl)methanimine oxide
CID 11321805
4-chlorobenzenecarbaldehyde N,N-dimethylhydrazone
CID 5374885
AC1Nybhi
CID 5875398
(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 135083789
(2Z)-2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 14933815
N-tert-butyl-1-(4-chlorophenyl)methanimine
CID 11424127
7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium
CID 45035513
(1Z)-1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 6314447

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The IUPAC name of 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (CID 5259878) is 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is CC1(C)CC([O-])=N[N+]1=Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The InChIKey is PFYCKPMXMIRFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-12(2)7-11(16)14-15(12)8-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate has a molecular weight of 236.70 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 5259878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).