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Chemical ID: 5992239

c1cc(ccc1c2cc(n(n2)c3ccc(cc3)Cl)C(=O)N4CCCC4)[N+](=O)[O-]

Chemical ID:

5992239

Name [?]:

[2-(4-chlorophenyl)-5-(4-nitrophenyl)-pyrazol-3-yl]-pyrrolidin-1-yl-methanone

SMILES [?]:

c1cc(ccc1c2cc(n(n2)c3ccc(cc3)Cl)C(=O)N4CCCC4)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H17ClN4O3/c21-15-5-9-16(10-6-15)24-19(20(26)23-11-1-2-12-23)13-18(22-24)14-3-7-17(8-4-14)25(27)28/h3-10,13H,1-2,11-12H2

InChi Info:

AuxInfo=1/0/N:23,24,1,5,14,16,2,4,13,17,22,25,8,6,15,12,3,7,9,19,18,11,21,10,26,20,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:25.5/rA:28nCCCCCCCCCNNCCCCCCClCONCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s19;s21;s22;s23;s21s24;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClN₄O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.62277
Area:	603.321
Solvation:	-8.46025
Coulombic:	-35.2081

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	396.827
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.48
LogP (Chemaxon):	3.79

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