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Chemical ID: 5986748

Cc1ccccc1N2CCN(CC2)C(=O)c3cc(nn3c4ccc(cc4)[N+](=O)[O-])c5ccccc5F

Chemical ID:

5986748

Name [?]:

[5-(2-fluorophenyl)-2-(4-nitrophenyl)-pyrazol-3-yl]-[4-(o-tolyl)piperazin-1-yl]-methanone

SMILES [?]:

Cc1ccccc1N2CCN(CC2)C(=O)c3cc(nn3c4ccc(cc4)[N+](=O)[O-])c5ccccc5F

InChi [?]:

InChI=1/C27H24FN5O3/c1-19-6-2-5-9-25(19)30-14-16-31(17-15-30)27(34)26-18-24(22-7-3-4-8-23(22)28)29-32(26)20-10-12-21(13-11-20)33(35)36/h2-13,18H,14-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,32,33,5,3,31,34,6,22,26,23,25,9,13,10,12,17,2,21,24,30,35,18,7,16,14,36,19,8,11,20,27,15,28,29/E:(10,11)(12,13)(14,15)(16,17)(35,36)/CRV:33.5/rA:36nCCCCCCCNCCNCCCOCCCNNCCCCCCN+OO-CCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s18;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄FN₅O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	8.0936
Area:	705.908
Solvation:	-9.5541
Coulombic:	-45.621

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	485.51
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.55
LogP (Chemaxon):	5.51

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