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Chemical ID: 5987582

CCN(CC)C(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccccc3Cl

Chemical ID:

5987582

Name [?]:

5-(2-chlorophenyl)-N,N-diethyl-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

CCN(CC)C(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccccc3Cl

InChi [?]:

InChI=1/C20H19ClN4O3/c1-3-23(4-2)20(26)19-13-18(16-10-5-6-11-17(16)21)22-24(19)14-8-7-9-15(12-14)25(27)28/h5-13H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,24,25,15,14,16,23,26,18,9,13,17,22,27,10,8,6,28,11,3,12,19,7,20,21/E:(1,2)(3,4)(27,28)/CRV:25.5/rA:28nCCNCCCOCCCNNCCCCCCN+OO-CCCCCCCl/rB:s1;s2;s3;s4;s3;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:	C₂₀H₁₉ClN₄O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.85274
Area:	584.587
Solvation:	-7.76193
Coulombic:	-36.0162

Bond Count [?]

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

Chemical Properties

Molecular Weight:	398.843
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.82
LogP (Chemaxon):	4.15

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