Chemical ID: 4232757

CC(=O)C1=NN(CC1C(=O)OC)c2ccc(cc2)OC
Chemical ID:
4232757
Name [?]:
methyl 3-acetyl-1-(4-methoxyphenyl)-4,5-dihydropyrazole-4-carboxylate
SMILES [?]:
CC(=O)C1=NN(CC1C(=O)OC)c2ccc(cc2)OC
InChi [?]:
InChI=1/C14H16N2O4/c1-9(17)13-12(14(18)20-3)8-16(15-13)10-4-6-11(19-2)7-5-10/h4-7,12H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,12,14,18,15,17,7,2,13,16,8,4,9,5,6,3,10,19,11/E:(4,5)(6,7)/rA:20cCCOCNNCCCOOCCCCCCCOC/rB:s1;d2;s2;d4;s5;s6;s4s7;s8;d9;s9;s11;s6;s13;d14;s15;d16;d13s17;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H16N2O4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:6.64762
Area:464.115
Solvation:-4.95525
Coulombic:-35.8278
Bond Count [?]
All:21
Single:15
Double:6
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:276.288
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:1.04
LogP (Chemaxon):2.48

Name Annotations

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Descriptor Annotations

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