ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5982174

COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCc4ccc(cc4)F

Chemical ID:

5982174

Name [?]:

5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCc4ccc(cc4)F

InChi [?]:

InChI=1/C24H19F2N3O2/c1-31-21-12-10-20(11-13-21)29-23(14-22(28-29)17-4-8-19(26)9-5-17)24(30)27-15-16-2-6-18(25)7-3-16/h2-14H,15H2,1H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,26,30,15,19,27,29,16,18,5,7,4,8,11,24,25,14,28,17,6,3,12,10,21,31,20,23,13,9,22,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCNCCCNCCCCCCFCONCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s10;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉F₂N₃O₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0719
Area:	641.987
Solvation:	-5.97773
Coulombic:	-43.3529

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	419.423
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.39
LogP (Chemaxon):	4.55

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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