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Chemical ID: 7967737
Chemical ID:
7967737
Name [?]:
2-(3-chloro-4-fluoro-phenyl)-5-(4-fluorophenyl)-pyrazol-3-amine
SMILES [?]:
c1cc(ccc1c2cc(n(n2)c3ccc(c(c3)Cl)F)N)F
InChi [?]:
InChI=1/C15H10ClF2N3/c16-12-7-11(5-6-13(12)18)21-15(19)8-14(20-21)9-1-3-10(17)4-2-9/h1-8H,19H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,13,14,17,8,6,3,12,16,15,7,9,18,21,19,20,11,10/E:(1,2)(3,4)/rA:21nCCCCCCCCCNNCCCCCCClFNF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;s15;s9;s3;/rC:-.0168,1.3893,.0097;1.1698,2.0934,.0021;2.3788,1.417,-.0135;2.4023,.0318,-.0216;1.2204,-.6803,-.0137;.0021,-.0041,.002;-1.2715,-.7655,.0111;-2.5651,-.2104,.0213;-3.4574,-1.2361,.0273;-2.7498,-2.3995,.021;-1.3869,-2.0771,.0052;-3.2905,-3.6926,.0241;-4.4651,-3.9533,.7176;-4.997,-5.2277,.7194;-4.3602,-6.246,.0302;-3.188,-5.9885,-.6626;-2.6556,-4.7129,-.6709;-2.3912,-7.267,-1.5253;-4.882,-7.4921,.0337;-4.8443,-1.1183,.0383;3.5384,2.1103,-.0213;
Chemical Details
Atom Count
Formula: | C8H17NO |
All Atoms: | 31 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.26559 |
Area: | 474.0 |
Solvation: | -3.5844 |
Coulombic: | -29.9347 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 305.71 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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