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Chemical ID: 5881253

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2C)C)C(C)(C)C)C(=O)c3cccc(c3)Br

Chemical ID:

5881253

Name [?]:

3-bromo-N-[[2-(2,3-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2C)C)C(C)(C)C)C(=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C27H33BrN4O2/c1-7-14-31(26(34)20-11-9-12-21(28)15-20)17-25(33)29-24-16-23(27(4,5)6)30-32(24)22-13-8-10-18(2)19(22)3/h8-13,15-16H,7,14,17H2,1-6H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,21,20,23,24,25,2,16,30,17,29,31,15,3,33,10,5,18,19,28,32,14,11,9,6,26,22,34,8,12,4,13,7,27/E:(4,5,6)/rA:34nCCCNCCONCCCNNCCCCCCCCCCCCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s18;s11;s22;s22;s22;s4;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃BrN₄O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.7247
Area:	733.518
Solvation:	-3.61328
Coulombic:	-45.0469

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	525.481
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.07
LogP (Chemaxon):	6.73

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