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Chemical ID: 4719274
Chemical ID:
4719274
Name [?]:
1-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,4-dihydropyridin-2-one
SMILES [?]:
c1cc(ccc1c2c(c[nH]n2)N3C=CCCC3=O)Cl
InChi [?]:
InChI=1/C14H12ClN3O/c15-11-6-4-10(5-7-11)14-12(9-16-17-14)18-8-2-1-3-13(18)19/h2,4-9H,1,3H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:15,14,16,1,5,2,4,13,9,6,3,8,17,7,19,10,11,12,18/E:(4,5)(6,7)/rA:19nCCCCCCCCCNNNCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s8;s12;d13;s14;s15;s12s16;d17;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12ClN3O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.11589 |
Area: | 436.485 |
Solvation: | -2.79624 |
Coulombic: | -26.1248 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 273.717 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.21 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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