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Chemical ID: 5991314

CCOC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3C)C)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5991314

Name [?]:

ethyl 4-[2-(2,4-dimethylphenyl)-5-(4-nitrophenyl)-pyrazol-3-yl]carbonylpiperazine-1-carboxylate

SMILES [?]:

CCOC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3C)C)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H27N5O5/c1-4-35-25(32)28-13-11-27(12-14-28)24(31)23-16-21(19-6-8-20(9-7-19)30(33)34)26-29(23)22-10-5-17(2)15-18(22)3/h5-10,15-16H,4,11-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,26,25,2,21,28,32,29,31,20,8,10,7,11,23,15,22,24,27,30,16,19,14,12,4,17,9,6,18,33,13,5,34,35,3/E:(6,7)(8,9)(11,12)(13,14)(33,34)/CRV:30.5/rA:35nCCOCONCCNCCCOCCCNNCCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;s22;s16;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₅O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.5053
Area:	726.413
Solvation:	-9.65503
Coulombic:	-63.2552

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	477.513
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.04
LogP (Chemaxon):	3.95

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