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Chemical ID: 4253736
Chemical ID:
4253736
Name [?]:
3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILES [?]:
COc1ccc(cc1OC)c2c(c[nH]n2)C=O
InChi [?]:
InChI=1/C12H12N2O3/c1-16-10-4-3-8(5-11(10)17-2)12-9(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,7,13,16,6,12,3,8,11,14,15,17,2,9/rA:17nCOCCCCCCOCCCCNNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d11s14;s12;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.05923 |
Area: | 412.703 |
Solvation: | -6.25833 |
Coulombic: | -29.4061 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 232.235 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.83 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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