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Chemical ID: 5898449

CN(C)CCN(Cc1ccccc1)C(=O)c2cc(nn2c3ccccc3Cl)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5898449

Name [?]:

N-benzyl-2-(2-chlorophenyl)-N-(2-dimethylaminoethyl)-5-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

CN(C)CCN(Cc1ccccc1)C(=O)c2cc(nn2c3ccccc3Cl)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H26ClN5O3/c1-30(2)16-17-31(19-20-8-4-3-5-9-20)27(34)26-18-24(21-12-14-22(15-13-21)33(35)36)29-32(26)25-11-7-6-10-23(25)28/h3-15,18H,16-17,19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,11,10,12,24,23,9,13,25,22,29,33,30,32,4,5,17,7,8,28,31,26,18,21,16,14,27,19,2,6,20,34,15,35,36/E:(1,2)(4,5)(8,9)(12,13)(14,15)(35,36)/CRV:33.5/rA:36nCNCCCNCCCCCCCCOCCCNNCCCCCCClCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s6;d14;s14;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s26;s18;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆ClN₅O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	9.35823
Area:	715.095
Solvation:	-8.51915
Coulombic:	-43.2362

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	503.98
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.53
LogP (Chemaxon):	5.22

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