Chemical ID: 4408726

Cc1ccc(s1)C=C2C(=NN(C2=O)c3ccc(cc3)C(=O)OC(C)C)C
Chemical ID:
4408726
Name [?]:
isopropyl 4-[3-methyl-4-[(5-methyl-2-thienyl)methylene]-5-oxo-pyrazol-1-yl]benzoate
SMILES [?]:
Cc1ccc(s1)C=C2C(=NN(C2=O)c3ccc(cc3)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C20H20N2O3S/c1-12(2)25-20(24)15-6-8-16(9-7-15)22-19(23)18(14(4)21-22)11-17-10-5-13(3)26-17/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:24,25,1,26,3,16,18,15,19,4,7,23,2,9,17,14,5,8,12,20,10,11,13,21,22,6/E:(1,2)(6,7)(8,9)/rA:26nCCCCCSCCCNNCOCCCCCCCOOCCCC/rB:s1;d2;s3;d4;s2s5;s5;w7;s8;d9;s10;s8s11;d12;s11;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.433
Area:591.585
Solvation:-2.35665
Coulombic:-37.8002
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:368.45
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.46
LogP (Chemaxon):3.81

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Descriptor Annotations

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