4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate

C21H17ClN2O5 — CID 12808403

IUPAC4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate
SMILESCC1=N[NH+]=CC1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H16N2O.ClHO4/c1-15-19(14-22-23-15)18-12-20(16-8-4-2-5-9-16)24-21(13-18)17-10-6-3-7-11-17;2-1(3,4)5/h2-14H,1H3;(H,2,3,4,5)
InChIKeySOLYRBWUBMJYJC-UHFFFAOYSA-N
MW412.83 g/mol
LogP-1.82
Rot. Bonds2

About 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate

4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate (PubChem CID 12808403) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate.

Molecular Properties

Compound Name4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate
PubChem CID12808403
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate
SMILESCC1=N[NH+]=CC1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H16N2O.ClHO4/c1-15-19(14-22-23-15)18-12-20(16-8-4-2-5-9-16)24-21(13-18)17-10-6-3-7-11-17;2-1(3,4)5/h2-14H,1H3;(H,2,3,4,5)
InChIKeySOLYRBWUBMJYJC-UHFFFAOYSA-N
XLogP-1.82
TPSA127.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium perchlorate
CID 12278065
4-(2,6-Diphenylpyran-4-ylidene)-3,5-dimethylpyrazol-1-ium perchlorate
CID 12808404
4-(2,6-Diphenylpyran-4-ylidene)-1,3,5-trimethylpyrazol-1-ium perchlorate
CID 12808405
2,6-Diphenyl-4-(p-dimethylaminostyryl)pyrylium perchlorate
CID 44719758
2,6-Diphenyl-4-(1-methyl-2-pyrrolyl)pyrylium perchlorate
CID 45046433
[4-[(1,3-Diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 45148665
2,6-Diphenyl-4-(p-aminophenyl)pyrylium perchlorate
CID 85801129
4-(N,N-dimethylaminophenyl)-2,6-diphenylpyrylium perchlorate
CID 129760252
[4-(2,6-Diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
CID 45046434
[4-(2,6-Diphenylpyran-4-ylidene)-3-methylcyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 20085980
Butyl-(2,6-diphenylpyran-4-ylidene)azanium perchlorate
CID 21535157
[4-[2-(2,6-Diphenylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
CID 22119760

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate?
The IUPAC name of 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate (CID 12808403) is 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate.
What is the SMILES notation for 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate?
The canonical SMILES for 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate is CC1=N[NH+]=CC1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate?
The InChIKey is SOLYRBWUBMJYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O.ClHO4/c1-15-19(14-22-23-15)18-12-20(16-8-4-2-5-9-16)24-21(13-18)17-10-6-3-7-11-17;2-1(3,4)5/h2-14H,1H3;(H,2,3,4,5).
What are the key properties of 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate?
4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate has a molecular weight of 412.83 g/mol, XLogP of -1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diphenylpyran-4-ylidene)-3-methylpyrazol-1-ium perchlorate is sourced from PubChem (CID 12808403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).