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Chemical ID: 5991500

Cc1ccc(o1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCCc4ccccc4

Chemical ID:

5991500

Name [?]:

5-(5-methyl-2-furyl)-2-(3-nitrophenyl)-N-phenethyl-pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(o1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCCc4ccccc4

InChi [?]:

InChI=1/C23H20N4O4/c1-16-10-11-22(31-16)20-15-21(23(28)24-13-12-17-6-3-2-4-7-17)26(25-20)18-8-5-9-19(14-18)27(29)30/h2-11,14-15H,12-13H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,14,27,31,13,15,3,4,25,24,17,8,2,26,12,16,7,9,5,21,23,11,10,18,22,19,20,6/E:(3,4)(6,7)(29,30)/CRV:27.5/rA:31nCCCCCOCCCNNCCCCCCN+OO-CONCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s9;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₄O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.55892
Area:	673.326
Solvation:	-8.27422
Coulombic:	-48.3376

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	416.429
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.01
LogP (Chemaxon):	3.69

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