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Chemical ID: 7154653
Chemical ID:
7154653
Name [?]:
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethyl-N-methyl-4-nitro-pyrazole-3-carboxamide
SMILES [?]:
CCn1c(c(cn1)[N+](=O)[O-])C(=O)N(C)Cc2cnn(c2C)C
InChi [?]:
InChI=1/C13H18N6O3/c1-5-18-12(11(7-15-18)19(21)22)13(20)16(3)8-10-6-14-17(4)9(10)2/h6-7H,5,8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,14,22,2,17,6,15,20,16,5,4,11,18,7,13,19,3,8,12,9,10/E:(21,22)/CRV:19.5/rA:22nCCNCCCNN+OO-CONCCCCNNCCC/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;s8;s4;d11;s11;s13;s13;s15;s16;d17;s18;d16s19;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N6O3 |
All Atoms: | 40 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.19996 |
Area: | 477.337 |
Solvation: | -9.73346 |
Coulombic: | -34.786 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 306.321 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.11 |
LogP (Chemaxon): | -0.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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