(3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione

C24H17N3O4 — CID 5499844

IUPAC(3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
SMILESCN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\c2c(O)ccc3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C24H17N3O4/c1-27-18-9-5-4-8-15(18)22(29)20(24(27)31)21-17(23(30)26-25-21)12-16-14-7-3-2-6-13(14)10-11-19(16)28/h2-12,25,28H,1H3,(H,26,30)/b17-12-,21-20+
InChIKeyLNQWULBFXPLAHL-WIQPNEMMSA-N
MW411.42 g/mol
LogP1.40
Rot. Bonds1

About (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione

(3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione (PubChem CID 5499844) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
PubChem CID5499844
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Name(3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
SMILESCN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\c2c(O)ccc3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C24H17N3O4/c1-27-18-9-5-4-8-15(18)22(29)20(24(27)31)21-17(23(30)26-25-21)12-16-14-7-3-2-6-13(14)10-11-19(16)28/h2-12,25,28H,1H3,(H,26,30)/b17-12-,21-20+
InChIKeyLNQWULBFXPLAHL-WIQPNEMMSA-N
XLogP1.40
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 6755906
(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 6034676
(3Z)-3-[(4Z)-4-[(2-hydroxyphenyl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 10904514
(3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 5499056
3-(4-fluoren-9-ylidene-5-oxopyrazolidin-3-ylidene)-1-methylquinoline-2,4-dione
CID 2754398
(3Z)-3-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 11100841
3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione
CID 1270494
(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3H-inden-1-one
CID 126377647
(3E)-1-methyl-3-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 6046821
(3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione
CID 135665941
3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione
CID 136611843
(3E)-1-methyl-3-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)methylidene]quinoline-2,4-dione
CID 18529555

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
The IUPAC name of (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione (CID 5499844) is (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione.
What is the SMILES notation for (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
The canonical SMILES for (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione is CN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\c2c(O)ccc3ccccc23)C(=O)c2ccccc21.
What is the InChIKey of (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
The InChIKey is LNQWULBFXPLAHL-WIQPNEMMSA-N. The full InChI is InChI=1S/C24H17N3O4/c1-27-18-9-5-4-8-15(18)22(29)20(24(27)31)21-17(23(30)26-25-21)12-16-14-7-3-2-6-13(14)10-11-19(16)28/h2-12,25,28H,1H3,(H,26,30)/b17-12-,21-20+.
What are the key properties of (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
(3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione has a molecular weight of 411.42 g/mol, XLogP of 1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione is sourced from PubChem (CID 5499844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).