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Chemical ID: 4378183
Chemical ID:
4378183
Name [?]:
3-(3,4-dimethoxyphenyl)-1-phenyl-pyrazole-4-carbonitrile
SMILES [?]:
COc1ccc(cc1OC)c2c(cn(n2)c3ccccc3)C#N
InChi [?]:
InChI=1/C18H15N3O2/c1-22-16-9-8-13(10-17(16)23-2)18-14(11-19)12-21(20-18)15-6-4-3-5-7-15/h3-10,12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,18,20,17,21,5,4,7,22,13,6,12,16,3,8,11,23,15,14,2,9/E:(4,5)(6,7)/rA:23nCOCCCCCCOCCCCNNCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s12;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.53546 |
Area: | 517.766 |
Solvation: | -5.40868 |
Coulombic: | -23.0409 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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