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Chemical ID: 6452332

CCCN=Cc1c([nH]n(c1=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6452332

Name [?]:

2,5-bis(4-nitrophenyl)-4-(propyliminomethyl)-1H-pyrazol-3-one

SMILES [?]:

CCCN=Cc1c([nH]n(c1=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H17N5O5/c1-2-11-20-12-17-18(13-3-5-15(6-4-13)23(26)27)21-22(19(17)25)14-7-9-16(10-8-14)24(28)29/h3-10,12,21H,2,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,22,26,23,25,13,17,14,16,3,5,21,12,24,15,6,7,10,4,8,9,27,18,11,28,29,19,20/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:23.5,24.5/rA:29nCCCNCCCNNCOCCCCCCN+OO-CCCCCCN+OO-/rB:s1;s2;s3;w4;s5;d6;s7;s8;s6s9;d10;s9;s12;d13;s14;d15;d12s16;s15;d18;s18;s7;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₅O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	1.44097
Area:	616.983
Solvation:	-13.9836
Coulombic:	-51.1854

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	395.369
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.54
LogP (Chemaxon):	3.6

Name Annotations

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

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