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Chemical ID: 5982046

Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)N(CCC#N)Cc4cccnc4

Chemical ID:

5982046

Name [?]:

N-(2-cyanoethyl)-5-(4-fluorophenyl)-2-(p-tolyl)-N-(3-pyridylmethyl)pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)N(CCC#N)Cc4cccnc4

InChi [?]:

InChI=1/C26H22FN5O/c1-19-5-11-23(12-6-19)32-25(16-24(30-32)21-7-9-22(27)10-8-21)26(33)31(15-3-13-28)18-20-4-2-14-29-17-20/h2,4-12,14,16-17H,3,15,18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,30,24,29,3,7,14,18,15,17,4,6,25,31,23,10,33,27,2,28,13,16,5,11,9,20,19,26,32,12,22,8,21/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCCCCCCNCCCNCCCCCCFCONCCCNCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;s9;d20;s20;s22;s23;s24;t25;s22;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂FN₅O
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9987
Area:	646.38
Solvation:	-5.16082
Coulombic:	-33.7338

Bond Count [?]

All:	36
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.484
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.29
LogP (Chemaxon):	4.13

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