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Chemical ID: 5982044

Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)N(CCN(C)C)Cc4ccccc4

Chemical ID:

5982044

Name [?]:

N-benzyl-N-(2-dimethylaminoethyl)-5-(4-fluorophenyl)-2-(p-tolyl)pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)N(CCN(C)C)Cc4ccccc4

InChi [?]:

InChI=1/C28H29FN4O/c1-21-9-15-25(16-10-21)33-27(19-26(30-33)23-11-13-24(29)14-12-23)28(34)32(18-17-31(2)3)20-22-7-5-4-6-8-22/h4-16,19H,17-18,20H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,26,27,32,31,33,30,34,3,7,14,18,15,17,4,6,24,23,10,28,2,29,13,16,5,11,9,20,19,12,25,22,8,21/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCCCCCNCCCNCCCCCCFCONCCNCCCCCCCCC/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;s25;s25;s22;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉FN₄O
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.453
Area:	664.959
Solvation:	-4.17101
Coulombic:	-34.4358

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.555
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.74
LogP (Chemaxon):	5.36

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