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Chemical ID: 4391974

Cc1ccc(cc1[N+](=O)[O-])c2ccc(o2)C=C3C(=NN(C3=O)c4ccccc4)C

Chemical ID:

4391974

Name [?]:

5-methyl-4-[[5-(4-methyl-3-nitro-phenyl)-2-furyl]methylene]-2-phenyl-pyrazol-3-one

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])c2ccc(o2)C=C3C(=NN(C3=O)c4ccccc4)C

InChi [?]:

InChI=1/C22H17N3O4/c1-14-8-9-16(12-20(14)25(27)28)21-11-10-18(29-21)13-19-15(2)23-24(22(19)26)17-6-4-3-5-7-17/h3-13H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,26,25,27,24,28,3,4,13,12,6,16,2,18,5,23,14,17,7,11,21,19,20,8,22,9,10,15/E:(4,5)(6,7)(27,28)/CRV:25.5/rA:29nCCCCCCCN+OO-CCCCOCCCNNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s12;d13;s11s14;s14;w16;s17;d18;s19;s17s20;d21;s20;s23;d24;s25;d26;d23s27;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.76761
Area:	590.793
Solvation:	-8.00222
Coulombic:	-36.8927

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	387.388
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.41
LogP (Chemaxon):	4.91

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

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Chemical Mix	Source	External ID	Descriptor	Value