Chemical ID: 4253736

COc1ccc(cc1OC)c2c(c[nH]n2)C=O
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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Descriptor Annotations

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