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Chemical ID: 7967963
Chemical ID:
7967963
Name [?]:
5-(4-bromophenyl)-2-methyl-pyrazole-3-carbohydrazide
SMILES [?]:
Cn1c(cc(n1)c2ccc(cc2)Br)C(=O)NN
InChi [?]:
InChI=1/C11H11BrN4O/c1-16-10(11(17)14-13)6-9(15-16)7-2-4-8(12)5-3-7/h2-6H,13H2,1H3,(H,14,17)
InChi Info:
AuxInfo=1/1/N:1,8,12,9,11,4,7,10,5,3,14,13,17,16,6,2,15/E:(2,3)(4,5)/rA:17nCNCCCNCCCCCCBrCONN/rB:s1;s2;d3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s10;s3;d14;s14;s16;/rC:-.0499,1.4596,.0134;-.0089,-.0048,.0031;-.0868,-.7845,-1.1166;-.0102,-2.0955,-.6867;.1132,-2.0207,.7127;.1112,-.7468,1.0443;.2302,-3.1696,1.6455;.2296,-4.4727,1.1527;.3391,-5.5375,2.0238;.4494,-5.3124,3.385;.4501,-4.0197,3.8795;.3468,-2.9481,3.0159;.5991,-6.7759,4.5731;-.225,-.3196,-2.5063;-.1757,.8694,-2.7575;-.4061,-1.2114,-3.5004;-.4292,-.7905,-4.7998;
Chemical Details
Atom Count
Formula: | C9H12O4 |
All Atoms: | 28 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.45897 |
Area: | 427.516 |
Solvation: | -3.22894 |
Coulombic: | -33.3418 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.135 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.67 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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