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Chemical ID: 7218469
Chemical ID:
7218469
Name [?]:
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-2H-pyrazol-1-yl]-methanone
SMILES [?]:
CC1=CC(N(N1)C(=O)c2ccn(n2)COc3cccc(c3)Cl)(C(F)F)O
InChi [?]:
InChI=1/C16H15ClF2N4O3/c1-10-8-16(25,15(18)19)23(20-10)14(24)13-5-6-22(21-13)9-26-12-4-2-3-11(17)7-12/h2-8,15,20,25H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,17,10,11,21,3,14,2,20,16,9,7,23,4,22,24,25,6,13,12,5,8,26,15/E:(18,19)/rA:26cCCCCNNCOCCCNNCOCCCCCCClCFFO/rB:s1;d2;s3;s4;s2s5;s5;d7;s7;s9;d10;s11;d9s12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s4;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15ClF2N4O3 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.72095 |
Area: | 569.028 |
Solvation: | -6.50476 |
Coulombic: | -63.0942 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.765 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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