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Chemical ID: 7154880
Chemical ID:
7154880
Name [?]:
N-[(1-ethylpyrazol-4-yl)methyl]-N,2-dimethyl-4-nitro-pyrazole-3-carboxamide
SMILES [?]:
CCn1cc(cn1)CN(C)C(=O)c2c(cnn2C)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H16N6O3/c1-4-17-8-9(5-14-17)7-15(2)12(19)11-10(18(20)21)6-13-16(11)3/h5-6,8H,4,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,18,2,6,15,8,4,5,14,13,11,16,7,9,17,3,19,12,20,21/E:(20,21)/CRV:18.5/rA:21nCCNCCCNCNCCOCCCNNCN+OO-/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;s9;s9;d11;s11;d13;s14;d15;s13s16;s17;s14;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N6O3 |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.99463 |
Area: | 479.037 |
Solvation: | -8.98129 |
Coulombic: | -35.9576 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 292.294 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.88 |
LogP (Chemaxon): | -0.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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