Chemical ID: 7169640

CCn1c(c(cn1)NC(=O)CCn2c(c(cn2)[N+](=O)[O-])C)C
Chemical ID:
7169640
Name [?]:
N-(1-ethyl-5-methyl-pyrazol-4-yl)-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
CCn1c(c(cn1)NC(=O)CCn2c(c(cn2)[N+](=O)[O-])C)C
InChi [?]:
InChI=1/C13H18N6O3/c1-4-17-9(2)11(7-14-17)16-13(20)5-6-18-10(3)12(8-15-18)19(21)22/h7-8H,4-6H2,1-3H3,(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,22,21,2,11,12,6,16,4,14,5,15,9,7,17,8,3,13,18,10,19,20/E:(21,22)/CRV:19.5/rA:22nCCNCCCNNCOCCNCCCNN+OO-CC/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;d9;s9;s11;s12;s13;d14;s15;s13d16;s15;d18;s18;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H18N6O3
All Atoms:40
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:4.75555
Area:521.466
Solvation:-8.2811
Coulombic:-39.7339
Bond Count [?]
All:23
Single:17
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:306.321
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.38
LogP (Chemaxon):-0.47

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Descriptor Annotations

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