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Chemical ID: 5898527

c1cc(oc1)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)Nc4ccc(cc4)F

Chemical ID:

5898527

Name [?]:

N-(4-fluorophenyl)-5-(2-furyl)-2-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

c1cc(oc1)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)Nc4ccc(cc4)F

InChi [?]:

InChI=1/C20H13FN4O4/c21-13-3-5-14(6-4-13)22-20(26)18-12-17(19-2-1-11-29-19)23-24(18)15-7-9-16(10-8-15)25(27)28/h1-12H,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,2,25,27,24,28,12,16,13,15,5,7,26,23,11,14,6,8,3,20,29,22,10,9,17,21,18,19,4/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:25.5/rA:29nCCCOCCCCNNCCCCCCN+OO-CONCCCCCCF/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;d6s9;s9;s11;d12;s13;d14;d11s15;s14;d17;s17;s8;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₃FN₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.64684
Area:	597.246
Solvation:	-9.28432
Coulombic:	-49.8538

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	392.34
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.63
LogP (Chemaxon):	3.95

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value