Chemical ID: 3986914

Cc1c(c(nn1c2ccc(cc2)Cl)c3ccc(cc3)N(=O)=O)C(=O)O
Chemical ID:
3986914
Name [?]:
1-(4-chlorophenyl)-5-methyl-3-(4-nitrophenyl)-pyrazole-4-carboxylic acid
SMILES [?]:
Cc1c(c(nn1c2ccc(cc2)Cl)c3ccc(cc3)N(=O)=O)C(=O)O
InChi [?]:
InChI=1/C17H12ClN3O4/c1-10-15(17(22)23)16(11-2-6-14(7-3-11)21(24)25)19-20(10)13-8-4-12(18)5-9-13/h2-9H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,15,19,9,11,16,18,8,12,2,14,10,7,17,3,4,23,13,5,6,20,24,25,21,22/E:(2,3)(4,5)(6,7)(8,9)(22,23)(24,25)/CRV:21.5/rA:25nCCCCNNCCCCCCClCCCCCCNOOCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s4;s14;d15;s16;d17;d14s18;s17;d20;d20;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12ClN3O4
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:5.94802
Area:556.878
Solvation:-7.97394
Coulombic:-44.6956
Bond Count [?]
All:27
Single:16
Double:11
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:357.748
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.3
LogP (Chemaxon):3.99

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