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Chemical ID: 6480796
Chemical ID:
6480796
Name [?]:
N-ethyl-3-phenyl-4-pyrimidin-4-yl-pyrazole-1-carboxamide
SMILES [?]:
CCNC(=O)n1cc(c(n1)c2ccccc2)c3ccncn3
InChi [?]:
InChI=1/C16H15N5O/c1-2-18-16(22)21-10-13(14-8-9-17-11-19-14)15(20-21)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,2,14,13,15,12,16,18,19,7,21,11,8,17,9,4,20,3,22,10,6,5/E:(4,5)(6,7)/rA:22nCCNCONCCCNCCCCCCCCCNCN/rB:s1;s2;s3;d4;s4;s6;d7;s8;s6d9;s9;s11;d12;s13;d14;d11s15;s8;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N5O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63849 |
Area: | 492.638 |
Solvation: | -2.67747 |
Coulombic: | -40.4152 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.93 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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