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Chemical ID: 4727003
Chemical ID:
4727003
Name [?]:
1-(4-methoxyphenyl)-5-methyl-pyrazole-4-carbonyl chloride
SMILES [?]:
Cc1c(cnn1c2ccc(cc2)OC)C(=O)Cl
InChi [?]:
InChI=1/C12H11ClN2O2/c1-8-11(12(13)16)7-14-15(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,8,12,9,11,4,2,7,10,3,15,17,5,6,16,13/E:(3,4)(5,6)/rA:17nCCCCNNCCCCCCOCCOCl/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11ClN2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.17336 |
Area: | 421.823 |
Solvation: | -3.37223 |
Coulombic: | -20.6339 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 250.681 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.47 |
LogP (Chemaxon): | 1.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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