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Chemical ID: 4938684
Chemical ID:
4938684
Name [?]:
2-phenyl-4-pyrrolidin-2-ylidene-5-(1H-pyrrol-2-yl)pyrazol-3-one
SMILES [?]:
c1ccc(cc1)N2C(=O)C(=C3CCCN3)C(=N2)c4ccc[nH]4
InChi [?]:
InChI=1/C17H16N4O/c22-17-15(13-8-4-10-18-13)16(14-9-5-11-19-14)20-21(17)12-6-2-1-3-7-12/h1-3,5-7,9,11,18-19H,4,8,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,20,3,5,12,19,14,21,4,11,18,10,16,8,15,22,17,7,9/E:(2,3)(6,7)/rA:22nCCCCCCNCOCCCCCNCNCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;w10;s11;s12;s13;s11s14;s10;s7d16;s16;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1435 |
Area: | 476.927 |
Solvation: | -1.77971 |
Coulombic: | -40.2874 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 292.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.52 |
LogP (Chemaxon): | 1.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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