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Chemical ID: 5765151

CC(C)c1ccc(cc1)C=NNC(=O)c2ccn(n2)Cc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5765151

Name [?]:

N-[(4-isopropylphenyl)methyleneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

SMILES [?]:

CC(C)c1ccc(cc1)C=NNC(=O)c2ccn(n2)Cc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H21N5O3/c1-15(2)18-7-3-16(4-8-18)13-22-23-21(27)20-11-12-25(24-20)14-17-5-9-19(10-6-17)26(28)29/h3-13,15H,14H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,3,6,8,22,26,5,9,23,25,16,17,10,20,2,7,21,4,24,15,13,11,12,19,18,27,14,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:26.5/rA:29nCCCCCCCCCCNNCOCCCNNCCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;s15;d16;s17;d15s18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.80668
Area:	579.315
Solvation:	-8.67618
Coulombic:	-38.5847

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	391.423
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.37
LogP (Chemaxon):	4.84

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