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Chemical ID: 7169640
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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