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Chemical ID: 5991598

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NC4CC4

Chemical ID:

5991598

Name [?]:

N-cyclopropyl-5-(2,4-dimethoxyphenyl)-2-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NC4CC4

InChi [?]:

InChI=1/C21H20N4O5/c1-29-16-9-10-17(20(11-16)30-2)18-12-19(21(26)22-13-3-4-13)24(23-18)14-5-7-15(8-6-14)25(27)28/h5-13H,3-4H2,1-2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,10,29,30,17,21,18,20,4,5,8,12,28,16,19,3,6,11,13,7,25,27,15,14,22,26,23,24,2,9/E:(3,4)(5,6)(7,8)(27,28)/CRV:25.5/rA:30nCOCCCCCCOCCCCNNCCCCCCN+OO-CONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s19;d22;s22;s13;d25;s25;s27;s28;s28s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₄O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.22748
Area:	638.127
Solvation:	-10.7257
Coulombic:	-52.1235

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	408.407
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.58
LogP (Chemaxon):	2.59

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