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Chemical ID: 5987723

COc1ccc(cc1OC)CCNC(=O)c2cc(nn2c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)F

Chemical ID:

5987723

Name [?]:

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-2-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(cc1OC)CCNC(=O)c2cc(nn2c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)F

InChi [?]:

InChI=1/C26H23FN4O5/c1-35-24-12-3-17(15-25(24)36-2)13-14-28-26(32)23-16-22(18-4-6-19(27)7-5-18)29-30(23)20-8-10-21(11-9-20)31(33)34/h3-12,15-16H,13-14H2,1-2H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,10,5,31,35,32,34,22,26,23,25,4,11,12,7,17,6,30,33,21,24,18,16,3,8,14,36,13,19,20,27,15,28,29,2,9/E:(4,5)(6,7)(8,9)(10,11)(33,34)/CRV:31.5/rA:36nCOCCCCCCOCCCNCOCCCNNCCCCCCN+OO-CCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s18;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃FN₄O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	5.91038
Area:	746.436
Solvation:	-12.7505
Coulombic:	-57.1421

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	490.483
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.8
LogP (Chemaxon):	4.36

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