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Chemical ID: 6414853
Chemical ID:
6414853
Name [?]:
2-(3,4-dimethylphenyl)-5-methyl-4-(propylaminomethylene)pyrazol-3-one
SMILES [?]:
CCCNC=C1C(=NN(C1=O)c2ccc(c(c2)C)C)C
InChi [?]:
InChI=1/C16H21N3O/c1-5-8-17-10-15-13(4)18-19(16(15)20)14-7-6-11(2)12(3)9-14/h6-7,9-10,17H,5,8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,2,14,13,3,17,5,15,16,7,12,6,10,4,8,9,11/rA:20nCCCNCCCNNCOCCCCCCCCC/rB:s1;s2;s3;s4;w5;s6;d7;s8;s6s9;d10;s9;s12;d13;s14;d15;d12s16;s16;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N3O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6132 |
Area: | 489.81 |
Solvation: | -1.63208 |
Coulombic: | -28.6792 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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