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Chemical ID: 7175883
Chemical ID:
7175883
Name [?]:
3-(4-bromo-5-methyl-pyrazol-1-yl)-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-propanamide
SMILES [?]:
CCn1cc(cn1)Cn2cc(cn2)NC(=O)CCn3c(c(cn3)Br)C
InChi [?]:
InChI=1/C16H20BrN7O/c1-3-22-9-13(6-18-22)10-23-11-14(7-19-23)21-16(25)4-5-24-12(2)15(17)8-20-24/h6-9,11H,3-5,10H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,25,2,17,18,6,12,22,4,8,10,20,5,11,21,15,24,7,13,23,14,3,9,19,16/rA:25nCCNCCCNCNCCCNNCOCCNCCCNBrC/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;s9;d10;s11;s9d12;s11;s14;d15;s15;s17;s18;s19;d20;s21;s19d22;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20BrN7O |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0124 |
Area: | 599.472 |
Solvation: | -4.9744 |
Coulombic: | -29.3292 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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