Chemical ID: 4938684

c1ccc(cc1)N2C(=O)C(=C3CCCN3)C(=N2)c4ccc[nH]4
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

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Descriptor Annotations

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