(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate

C28H26BF4N3O2 — CID 20997923

IUPAC(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate
SMILESCc1cc(C)c2/c(=[NH+]/c3c(C)n(C)n(-c4ccccc4)c3=O)cc(-c3ccccc3)oc2c1.F[B-](F)(F)F
InChIInChI=1S/C28H25N3O2.BF4/c1-18-15-19(2)26-23(17-24(33-25(26)16-18)21-11-7-5-8-12-21)29-27-20(3)30(4)31(28(27)32)22-13-9-6-10-14-22;2-1(3,4)5/h5-17H,1-4H3;/q;-1/p+1/b29-23+;
InChIKeyCISIVNAPJGMJHB-BTCGTBLPSA-O
MW523.34 g/mol
LogP5.13
Rot. Bonds3

About (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate

(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate (PubChem CID 20997923) has the molecular formula C28H26BF4N3O2 and a molecular weight of 523.34 g/mol. Its IUPAC name is (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate.

Molecular Properties

Compound Name(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate
PubChem CID20997923
Molecular FormulaC28H26BF4N3O2
Molecular Weight523.34 g/mol
Exact Mass523.21
IUPAC Name(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate
SMILESCc1cc(C)c2/c(=[NH+]/c3c(C)n(C)n(-c4ccccc4)c3=O)cc(-c3ccccc3)oc2c1.F[B-](F)(F)F
InChIInChI=1S/C28H25N3O2.BF4/c1-18-15-19(2)26-23(17-24(33-25(26)16-18)21-11-7-5-8-12-21)29-27-20(3)30(4)31(28(27)32)22-13-9-6-10-14-22;2-1(3,4)5/h5-17H,1-4H3;/q;-1/p+1/b29-23+;
InChIKeyCISIVNAPJGMJHB-BTCGTBLPSA-O
XLogP5.13
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5,7-dimethyl-2-phenylchromen-4-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 20997924
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium
CID 4112140
4-[[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 20998885
2-(4-aminophenyl)-5,7-dimethylchromen-4-one
CID 82046479
3,4,6-trimethyl-2-phenyl-1-benzofuran
CID 134310059
(5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate
CID 23401531
CID 175754430
CID 175754430
2-(2,5-dimethylbenzoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 26003123
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799589
7-methyl-2-phenylpyrano[4,3-b]pyran-4,5-dione
CID 14202855
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 4871364

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate?
The IUPAC name of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate (CID 20997923) is (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate.
What is the SMILES notation for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate?
The canonical SMILES for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate is Cc1cc(C)c2/c(=[NH+]/c3c(C)n(C)n(-c4ccccc4)c3=O)cc(-c3ccccc3)oc2c1.F[B-](F)(F)F.
What is the InChIKey of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate?
The InChIKey is CISIVNAPJGMJHB-BTCGTBLPSA-O. The full InChI is InChI=1S/C28H25N3O2.BF4/c1-18-15-19(2)26-23(17-24(33-25(26)16-18)21-11-7-5-8-12-21)29-27-20(3)30(4)31(28(27)32)22-13-9-6-10-14-22;2-1(3,4)5/h5-17H,1-4H3;/q;-1/p+1/b29-23+;.
What are the key properties of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate?
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate has a molecular weight of 523.34 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(5,7-dimethyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate is sourced from PubChem (CID 20997923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).