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Chemical ID: 5985456
Chemical ID:
5985456
Name [?]:
ethyl 1-[5-(1-methylpyrrol-2-yl)-2-(p-tolyl)pyrazol-3-yl]carbonylpiperidine-4-carboxylate
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3)C)c4cccn4C
InChi [?]:
InChI=1/C24H28N4O3/c1-4-31-24(30)18-11-14-27(15-12-18)23(29)22-16-20(21-6-5-13-26(21)3)25-28(22)19-9-7-17(2)8-10-19/h5-10,13,16,18H,4,11-12,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,31,2,28,27,21,23,20,24,7,11,29,8,10,15,22,6,19,16,26,14,12,4,17,30,9,18,13,5,3/E:(7,8)(9,10)(11,12)(14,15)/rA:31nCCOCOCCCNCCCOCCCNNCCCCCCCCCCCNC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s16;d26;s27;d28;s26s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2266 |
Area: | 654.491 |
Solvation: | -4.1357 |
Coulombic: | -47.3401 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.504 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.79 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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