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Chemical ID: 7967937
Chemical ID:
7967937
Name [?]:
5-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid
SMILES [?]:
c1cc(ccc1Cn2c(cc(n2)c3ccc(cc3)Br)C(=O)O)Cl
InChi [?]:
InChI=1/C17H12BrClN2O2/c18-13-5-3-12(4-6-13)15-9-16(17(22)23)21(20-15)10-11-1-7-14(19)8-2-11/h1-9H,10H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,14,18,15,17,2,4,10,7,6,13,16,3,11,9,20,19,23,12,8,21,22/E:(1,2)(3,4)(5,6)(7,8)(22,23)/rA:23nCCCCCCCNCCCNCCCCCCBrCOOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;s9;d20;s20;s3;/rC:-.0167,1.3782,.0096;1.1706,2.0858,.0021;2.378,1.4104,-.013;2.3961,.027,-.0206;1.2082,-.6795,-.013;.0021,-.0041,.002;-1.2928,-.775,.0107;-1.699,-1.0316,1.3947;-1.3401,-2.1281,2.1282;-1.931,-1.9791,3.3692;-2.6321,-.7616,3.3026;-2.4408,-.2575,2.1016;-3.4366,-.1523,4.3913;-3.5444,-.7936,5.6234;-4.2935,-.2232,6.6324;-4.9376,.9837,6.4216;-4.8339,1.6244,5.1992;-4.0817,1.0653,4.1862;-5.963,1.7594,7.8082;-.4929,-3.2451,1.6848;-.2511,-4.163,2.444;.0157,-3.2512,.4363;3.8696,2.2984,-.0231;
Chemical Details
Atom Count
Formula: | C13H16F3NO |
All Atoms: | 35 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0353 |
Area: | 537.307 |
Solvation: | -2.39739 |
Coulombic: | -36.0831 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 391.646 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.21 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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