Chemical ID: 4231360

COC(=O)c1cn(nc1c2ccc(cc2)Cl)c3ccccc3
Chemical ID:
4231360
Name [?]:
methyl 3-(4-chlorophenyl)-1-phenyl-pyrazole-4-carboxylate
SMILES [?]:
COC(=O)c1cn(nc1c2ccc(cc2)Cl)c3ccccc3
InChi [?]:
InChI=1/C17H13ClN2O2/c1-22-17(21)15-11-20(14-5-3-2-4-6-14)19-16(15)12-7-9-13(18)10-8-12/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,11,15,12,14,6,10,13,17,5,9,3,16,8,7,4,2/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCOCOCCNNCCCCCCCClCCCCCC/rB:s1;s2;d3;s3;d5;s6;s7;s5d8;s9;s10;d11;s12;d13;d10s14;s13;s7;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13ClN2O2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.4002
Area:510.528
Solvation:-2.36302
Coulombic:-27.0251
Bond Count [?]
All:24
Single:15
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:312.75
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.5
LogP (Chemaxon):4.15

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Descriptor Annotations

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