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Chemical ID: 7169481
Chemical ID:
7169481
Name [?]:
N-[3-(4-bromo-3-methyl-pyrazol-1-yl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1c(cn(n1)CCCNC(=O)CCn2c(c(cn2)[N+](=O)[O-])C)Br
InChi [?]:
InChI=1/C14H19BrN6O3/c1-10-12(15)9-19(18-10)6-3-5-16-14(22)4-7-20-11(2)13(8-17-20)21(23)24/h8-9H,3-7H2,1-2H3,(H,16,22)
InChi Info:
AuxInfo=1/1/N:1,23,8,13,9,7,14,18,4,2,16,3,17,11,24,10,19,6,5,15,20,12,21,22/E:(23,24)/CRV:21.5/rA:24nCCCCNNCCCNCOCCNCCCNN+OO-CBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;s15d18;s17;d20;s20;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19BrN6O3 |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54414 |
Area: | 595.386 |
Solvation: | -8.34052 |
Coulombic: | -40.2822 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 399.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.86 |
LogP (Chemaxon): | 0.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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