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Chemical ID: 7220974
Chemical ID:
7220974
Name [?]:
N-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
CCn1cc(c(n1)C)CNC(=O)CCn2c(c(cn2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C14H20N6O3/c1-4-18-9-12(10(2)17-18)7-15-14(21)5-6-19-11(3)13(8-16-19)20(22)23/h8-9H,4-7H2,1-3H3,(H,15,21)
InChi Info:
AuxInfo=1/1/N:1,8,23,2,13,14,9,18,4,6,16,5,17,11,10,19,7,3,15,20,12,21,22/E:(22,23)/CRV:20.5/rA:23nCCNCCCNCCNCOCCNCCCNN+OO-C/rB:s1;s2;s3;d4;s5;s3d6;s6;s5;s9;s10;d11;s11;s13;s14;s15;d16;s17;s15d18;s17;d20;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N6O3 |
All Atoms: | 43 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.47914 |
Area: | 558.592 |
Solvation: | -8.48566 |
Coulombic: | -39.7301 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 320.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.03 |
LogP (Chemaxon): | -0.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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