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Chemical ID: 5881717

CCCCN(CC(=O)Nc1cc(nn1c2ccc(c(c2)Cl)Cl)C(C)(C)C)C(=O)CCl

Chemical ID:

5881717

Name [?]:

2-[butyl-(2-chloroacetyl)-amino]-N-[2-(3,4-dichlorophenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

CCCCN(CC(=O)Nc1cc(nn1c2ccc(c(c2)Cl)Cl)C(C)(C)C)C(=O)CCl

InChi [?]:

InChI=1/C21H27Cl3N4O2/c1-5-6-9-27(20(30)12-22)13-19(29)25-18-11-17(21(2,3)4)26-28(18)14-7-8-15(23)16(24)10-14/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,24,25,26,2,3,16,17,4,20,11,29,6,15,18,19,12,10,7,27,23,30,22,21,9,13,5,14,8,28/E:(2,3,4)/rA:30nCCCCNCCONCCCNNCCCCCCClClCCCCCOCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s19;s18;s12;s23;s23;s23;s5;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇Cl₃N₄O₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8917
Area:	728.783
Solvation:	-4.32787
Coulombic:	-42.7607

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	473.823
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.95
LogP (Chemaxon):	5.3

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