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Chemical ID: 3987293

COc1ccc(cc1)n2c(c(c(n2)c3ccc(cc3)c4ccccc4)C(=O)O)c5ccccc5

Chemical ID:

3987293

Name [?]:

1-(4-methoxyphenyl)-5-phenyl-3-(4-phenylphenyl)-pyrazole-4-carboxylic acid

SMILES [?]:

COc1ccc(cc1)n2c(c(c(n2)c3ccc(cc3)c4ccccc4)C(=O)O)c5ccccc5

InChi [?]:

InChI=1/C29H22N2O3/c1-34-25-18-16-24(17-19-25)31-28(23-10-6-3-7-11-23)26(29(32)33)27(30-31)22-14-12-21(13-15-22)20-8-4-2-5-9-20/h2-19H,1H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,23,32,22,24,31,33,21,25,30,34,16,18,15,19,5,7,4,8,20,17,14,29,6,3,11,12,10,26,13,9,27,28,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(32,33)/rA:34nCOCCCCCCNCCCNCCCCCCCCCCCCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s20;d21;s22;d23;d20s24;s11;d26;s26;s10;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₂N₂O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8927
Area:	674.477
Solvation:	-3.96927
Coulombic:	-44.5919

Bond Count [?]

All:	38
Single:	23
Double:	15
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	446.497
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.36
LogP (Chemaxon):	6.48

Name Annotations

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

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