ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5882209

CCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)c3ccc(cc3)Cl

Chemical ID:

5882209

Name [?]:

4-chloro-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C26H31ClN4O2/c1-6-15-30(25(33)19-11-13-20(27)14-12-19)17-24(32)28-23-16-22(26(3,4)5)29-31(23)21-10-8-7-9-18(21)2/h7-14,16H,6,15,17H2,1-5H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,20,22,23,24,2,17,16,18,15,28,32,29,31,3,10,5,19,27,30,14,11,9,6,25,21,33,8,12,4,13,7,26/E:(3,4,5)(11,12)(13,14)/rA:33nCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s11;s21;s21;s21;s4;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁ClN₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2967
Area:	719.301
Solvation:	-3.68584
Coulombic:	-45.5428

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.003
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.46
LogP (Chemaxon):	5.99

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