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Chemical ID: 4753930
Chemical ID:
4753930
Name [?]:
1-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-3-phenyl-urea
SMILES [?]:
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)Nc3ccccc3
InChi [?]:
InChI=1/C18H18N4O2/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h3-12H,1-2H3,(H2,19,20,24)
InChi Info:
AuxInfo=1/1/N:1,8,22,12,21,23,11,13,20,24,10,14,2,19,9,3,4,16,18,15,7,6,5,17/E:(5,6)(7,8)(9,10)(11,12)/rA:24cCCCCONNCCCCCCCNCONCCCCCC/rB:s1;d2;s3;d4;s4;s2s6;s7;s6;s9;d10;s11;d12;d9s13;s3;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48835 |
Area: | 523.93 |
Solvation: | -3.6099 |
Coulombic: | -52.6647 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.361 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.31 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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