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Chemical ID: 7169518
Chemical ID:
7169518
Name [?]:
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1c(cnn1C)CNC(=O)CCn2c(c(cn2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C13H18N6O3/c1-9-11(7-15-17(9)3)6-14-13(20)4-5-18-10(2)12(8-16-18)19(21)22/h7-8H,4-6H2,1-3H3,(H,14,20)
InChi Info:
AuxInfo=1/1/N:1,22,7,12,13,8,4,17,2,15,3,16,10,9,5,18,6,14,19,11,20,21/E:(21,22)/CRV:19.5/rA:22nCCCCNNCCNCOCCNCCCNN+OO-C/rB:s1;d2;s3;d4;s2s5;s6;s3;s8;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s16;d19;s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N6O3 |
All Atoms: | 40 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.57431 |
Area: | 529.193 |
Solvation: | -8.65551 |
Coulombic: | -39.2574 |
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: | 0.7 |
LogP (Chemaxon): | -0.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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