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Chemical ID: 5986787

CCC(C)NC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccccc3F

Chemical ID:

5986787

Name [?]:

5-(2-fluorophenyl)-2-(3-nitrophenyl)-N-sec-butyl-pyrazole-3-carboxamide

SMILES [?]:

CCC(C)NC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccccc3F

InChi [?]:

InChI=1/C20H19FN4O3/c1-3-13(2)22-20(26)19-12-18(16-9-4-5-10-17(16)21)23-24(19)14-7-6-8-15(11-14)25(27)28/h4-13H,3H2,1-2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,4,2,24,25,15,14,16,23,26,18,9,3,13,17,22,27,10,8,6,28,5,11,12,19,7,20,21/E:(27,28)/CRV:25.5/rA:28cCCCCNCOCCCNNCCCCCCN+OO-CCCCCCF/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s10;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉FN₄O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	5.94317
Area:	598.303
Solvation:	-9.0144
Coulombic:	-43.2623

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	382.388
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.61
LogP (Chemaxon):	4.06

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

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

Chemical Mix	Source	External ID	Descriptor	Value