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Chemical ID: 7244367
Chemical ID:
7244367
Name [?]:
1-benzyl-3-(4-chlorophenyl)-pyrazole-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)Cn2cc(c(n2)c3ccc(cc3)Cl)C(=O)O
InChi [?]:
InChI=1/C17H13ClN2O2/c18-14-8-6-13(7-9-14)16-15(17(21)22)11-20(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,18,15,17,7,9,4,13,16,10,11,20,19,12,8,21,22/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:22nCCCCCCCNCCCNCCCCCCClCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;s10;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN2O2 |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0806 |
Area: | 512.305 |
Solvation: | -2.72699 |
Coulombic: | -34.7611 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 312.75 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.32 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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