Chemical ID: 7100419

CNCCc1c([nH]n(c1=O)c2ccccc2)c3ccccc3
Chemical ID:
7100419
Name [?]:
4-(2-methylaminoethyl)-2,5-diphenyl-1H-pyrazol-3-one
SMILES [?]:
CNCCc1c([nH]n(c1=O)c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C18H19N3O/c1-19-13-12-16-17(14-8-4-2-5-9-14)20-21(18(16)22)15-10-6-3-7-11-15/h2-11,19-20H,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,14,19,21,13,15,18,22,12,16,4,3,17,11,5,6,9,2,7,8,10/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCNCCCCNNCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s5s8;d9;s8;s11;d12;s13;d14;d11s15;s6;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19N3O
All Atoms:41
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.3853
Area:506.949
Solvation:-2.28844
Coulombic:-34.0236
Bond Count [?]
All:24
Single:16
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:293.363
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.99
LogP (Chemaxon):2.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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