Chemical ID: 7244367

c1ccc(cc1)Cn2cc(c(n2)c3ccc(cc3)Cl)C(=O)O
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

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