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Chemical ID: 4086601

Cc1ccc(cc1)C2CC(=NN2c3ccccc3)c4cc5ccccc5oc4=O

Chemical ID:

4086601

Name [?]:

3-[1-phenyl-5-(p-tolyl)-4,5-dihydropyrazol-3-yl]chromen-2-one

SMILES [?]:

Cc1ccc(cc1)C2CC(=NN2c3ccccc3)c4cc5ccccc5oc4=O

InChi [?]:

InChI=1/C25H20N2O2/c1-17-11-13-18(14-12-17)23-16-22(26-27(23)20-8-3-2-4-9-20)21-15-19-7-5-6-10-24(19)29-25(21)28/h2-15,23H,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,23,24,22,14,18,25,3,7,4,6,20,9,2,5,21,13,19,10,8,26,28,11,12,29,27/E:(3,4)(8,9)(11,12)(13,14)/rA:29cCCCCCCCCCCNNCCCCCCCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s10;d19;s20;s21;d22;s23;d24;d21s25;s26;s19s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀N₂O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8158
Area:	591.834
Solvation:	-3.98006
Coulombic:	-26.2495

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	380.439
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.66
LogP (Chemaxon):	5.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value