Chemical ID: 7220874

CCn1cc(cn1)Cn2cc(cn2)NC(=O)CCn3c(c(cn3)[N+](=O)[O-])C
Chemical ID:
7220874
Name [?]:
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
CCn1cc(cn1)Cn2cc(cn2)NC(=O)CCn3c(c(cn3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H20N8O3/c1-3-21-9-13(6-17-21)10-22-11-14(7-18-22)20-16(25)4-5-23-12(2)15(8-19-23)24(26)27/h6-9,11H,3-5,10H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,27,2,17,18,6,12,22,4,8,10,20,5,11,21,15,7,13,23,14,3,9,19,24,16,25,26/E:(26,27)/CRV:24.5/rA:27nCCNCCCNCNCCCNNCOCCNCCCNN+OO-C/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;s9;d10;s11;s9d12;s11;s14;d15;s15;s17;s18;s19;d20;s21;s19d22;s21;d24;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20N8O3
All Atoms:47
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:5.45733
Area:615.118
Solvation:-9.92063
Coulombic:-42.5035
Bond Count [?]
All:29
Single:21
Double:8
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:372.382
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.35
LogP (Chemaxon):0.22

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Descriptor Annotations

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