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Chemical ID: 4232757
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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Experimental Annotations
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Descriptor Annotations
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