Chemical ID: 6414853

CCCNC=C1C(=NN(C1=O)c2ccc(c(c2)C)C)C
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

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Descriptor Annotations

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