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Chemical ID: 5880557

CCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3ccc(cc3)c4ccccc4

Chemical ID:

5880557

Name [?]:

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

SMILES [?]:

CCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C30H31ClN4O2/c1-5-34(29(37)23-17-15-22(16-18-23)21-11-7-6-8-12-21)20-28(36)32-27-19-26(30(2,3)4)33-35(27)25-14-10-9-13-24(25)31/h6-19H,5,20H2,1-4H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,21,22,23,2,35,34,36,16,15,33,37,17,14,28,30,27,31,9,4,32,29,26,18,13,10,8,5,24,20,19,7,11,3,12,6,25/E:(2,3,4)(7,8)(11,12)(15,16)(17,18)/rA:37nCCNCCONCCCNNCCCCCCClCCCCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s18;s10;s20;s20;s20;s3;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁ClN₄O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0236
Area:	769.086
Solvation:	-4.20353
Coulombic:	-46.8985

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	515.046
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.82
LogP (Chemaxon):	6.74

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