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Chemical ID: 5885054

CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

5885054

Name [?]:

3,4-dichloro-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-pentyl-benzamide

SMILES [?]:

CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C28H34Cl2N4O2/c1-6-7-10-15-33(27(36)20-13-14-21(29)22(30)16-20)18-26(35)31-25-17-24(28(3,4)5)32-34(25)23-12-9-8-11-19(23)2/h8-9,11-14,16-17H,6-7,10,15,18H2,1-5H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,22,24,25,26,2,3,19,18,4,20,17,30,31,5,34,12,7,21,29,32,33,16,13,11,8,27,23,36,35,10,14,6,15,9,28/E:(3,4,5)/rA:36nCCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s21;s13;s23;s23;s23;s6;d27;s27;s29;d30;s31;d32;d29s33;s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₄Cl₂N₄O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	16.1914
Area:	800.204
Solvation:	-3.81367
Coulombic:	-45.9362

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	529.501
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.22
LogP (Chemaxon):	7.3

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value