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Chemical ID: 5882267

CCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)c3ccc(cc3)Cl

Chemical ID:

5882267

Name [?]:

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

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C25H29ClN4O2/c1-5-15-29(24(32)18-11-13-19(26)14-12-18)17-23(31)27-22-16-21(25(2,3)4)28-30(22)20-9-7-6-8-10-20/h6-14,16H,5,15,17H2,1-4H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,21,22,23,2,17,16,18,15,19,27,31,28,30,3,10,5,26,29,14,11,9,6,24,20,32,8,12,4,13,7,25/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/rA:32nCCCNCCONCCCNNCCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s11;s20;s20;s20;s4;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉ClN₄O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7614
Area:	702.891
Solvation:	-3.81092
Coulombic:	-45.4905

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.976
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.23
LogP (Chemaxon):	5.53

Name Annotations

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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