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Chemical ID: 5985748

Cn1cccc1c2cc(n(n2)c3ccc(c(c3)Cl)Cl)C(=O)NCc4ccc5c(c4)OCO5

Chemical ID:

5985748

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-2-(3,4-dichlorophenyl)-5-(1-methylpyrrol-2-yl)-pyrazole-3-carboxamide

SMILES [?]:

Cn1cccc1c2cc(n(n2)c3ccc(c(c3)Cl)Cl)C(=O)NCc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C23H18Cl2N4O3/c1-28-8-2-3-19(28)18-11-20(29(27-18)15-5-6-16(24)17(25)10-15)23(30)26-12-14-4-7-21-22(9-14)32-13-31-21/h2-11H,12-13H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,4,5,25,13,14,26,3,29,17,8,23,31,24,12,15,16,7,6,9,27,28,20,19,18,22,11,2,10,21,32,30/rA:32nCNCCCCCCCNNCCCCCCClClCONCCCCCCCOCO/rB:s1;s2;d3;s4;s2d5;s6;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;s15;s9;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈Cl₂N₄O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.596
Area:	688.334
Solvation:	-4.61238
Coulombic:	-50.9437

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	469.32
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.26
LogP (Chemaxon):	4.26

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