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Chemical ID: 4760779
Chemical ID:
4760779
Name [?]:
3-(4-chlorophenyl)-1-(2-methyl-5-tert-butyl-pyrazol-3-yl)-urea
SMILES [?]:
CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Cl
InChi [?]:
InChI=1/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,10,17,19,16,20,6,18,15,5,7,12,2,21,14,11,9,8,13/E:(1,2,3)(5,6)(7,8)/rA:21nCCCCCCCNNCNCONCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d5s8;s8;s7;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19ClN4O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4616 |
Area: | 517.247 |
Solvation: | -2.46958 |
Coulombic: | -39.559 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.79 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.06 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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