ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5986714

CCC(C)NC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccccc3F

Chemical ID:

5986714

Name [?]:

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

SMILES [?]:

CCC(C)NC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccccc3F

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,4,2,24,25,23,26,14,18,15,17,9,3,13,16,22,27,10,8,6,28,5,11,12,19,7,20,21/E:(8,9)(10,11)(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;s16;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:	6.01102
Area:	595.656
Solvation:	-8.88037
Coulombic:	-43.4322

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

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