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Chemical ID: 7214097
Chemical ID:
7214097
Name [?]:
[5-(3-bromophenyl)-2H-pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-2H-pyrazol-1-yl]-methanone
SMILES [?]:
CC1=CC(N(N1)C(=O)c2cc(n[nH]2)c3cccc(c3)Br)(C(F)F)O
InChi [?]:
InChI=1/C15H13BrF2N4O2/c1-8-7-15(24,14(17)18)22(21-8)13(23)12-6-11(19-20-12)9-3-2-4-10(16)5-9/h2-7,14,21,24H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,19,10,3,2,14,18,11,9,7,21,4,20,22,23,12,13,6,5,8,24/E:(17,18)/rA:24cCCCCNNCOCCCNNCCCCCCBrCFFO/rB:s1;d2;s3;s4;s2s5;s5;d7;s7;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s18;s4;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrF2N4O2 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.2761 |
Area: | 520.443 |
Solvation: | -5.73498 |
Coulombic: | -59.4384 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.19 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.16 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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