ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5987269

CC(CCc1ccccc1)NC(=O)c2cc(nn2c3ccc(cc3)F)c4ccccc4Cl

Chemical ID:

5987269

Name [?]:

5-(2-chlorophenyl)-2-(4-fluorophenyl)-N-(1-methyl-3-phenyl-propyl)-pyrazole-3-carboxamide

SMILES [?]:

CC(CCc1ccccc1)NC(=O)c2cc(nn2c3ccc(cc3)F)c4ccccc4Cl

InChi [?]:

InChI=1/C26H23ClFN3O/c1-18(11-12-19-7-3-2-4-8-19)29-26(32)25-17-24(22-9-5-6-10-23(22)27)30-31(25)21-15-13-20(28)14-16-21/h2-10,13-18H,11-12H2,1H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,8,7,9,28,29,6,10,27,30,3,4,21,23,20,24,15,2,5,22,19,26,31,16,14,12,32,25,11,17,18,13/E:(3,4)(7,8)(13,14)(15,16)/rA:32cCCCCCCCCCCNCOCCCNNCCCCCCFCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2;s11;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s16;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃ClFN₃O
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.035
Area:	678.752
Solvation:	-3.93384
Coulombic:	-34.513

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	447.932
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.91
LogP (Chemaxon):	6.24

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