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Chemical ID: 5880089

CCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(nn1c2ccc(cc2)Cl)C(C)(C)C

Chemical ID:

5880089

Name [?]:

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

SMILES [?]:

CCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(nn1c2ccc(cc2)Cl)C(C)(C)C

InChi [?]:

InChI=1/C26H39ClN4O2/c1-6-8-10-11-12-25(33)30(17-9-7-2)19-24(32)28-23-18-22(26(3,4)5)29-31(23)21-15-13-20(27)14-16-21/h13-16,18H,6-12,17,19H2,1-5H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,13,31,32,33,2,12,3,11,4,5,6,25,27,24,28,10,19,14,26,23,20,18,15,7,30,29,17,21,9,22,16,8/E:(3,4,5)(13,14)(15,16)/rA:33nCCCCCCCONCCCCCCONCCCNNCCCCCCClCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s9;s14;d15;s15;s17;d18;s19;d20;s18s21;s22;s23;d24;s25;d26;d23s27;s26;s20;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₉ClN₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	16.1101
Area:	796.199
Solvation:	-3.79489
Coulombic:	-44.0481

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	475.066
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.61
LogP (Chemaxon):	6.41

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