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Chemical ID: 5878796

Cc1ccc(cc1[N+](=O)[O-])C(=O)Oc2cc(nn2c3ccccc3)c4ccccc4

Chemical ID:

5878796

Name [?]:

(2,5-diphenylpyrazol-3-yl) 4-methyl-3-nitro-benzoate

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)Oc2cc(nn2c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C23H17N3O4/c1-16-12-13-18(14-21(16)26(28)29)23(27)30-22-15-20(17-8-4-2-5-9-17)24-25(22)19-10-6-3-7-11-19/h2-15H,1H3

InChi Info:

AuxInfo=1/0/N:1,28,22,27,29,21,23,26,30,20,24,3,4,6,15,2,25,5,19,16,7,14,11,17,18,8,12,9,10,13/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:26.5/rA:30nCCCCCCCN+OO-COOCCCNNCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s16;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇N₃O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.92969
Area:	622.986
Solvation:	-7.64496
Coulombic:	-40.096

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	399.399
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	6.01
LogP (Chemaxon):	5.68

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