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Chemical ID: 4507404
Chemical ID:
4507404
Name [?]:
2-[(3-chlorophenyl)methyl]-5-phenyl-pyrazol-3-amine
SMILES [?]:
c1ccc(cc1)c2cc(n(n2)Cc3cccc(c3)Cl)N
InChi [?]:
InChI=1/C16H14ClN3/c17-14-8-4-5-12(9-14)11-20-16(18)10-15(19-20)13-6-2-1-3-7-13/h1-10H,11,18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,15,14,3,5,16,18,8,12,13,4,17,7,9,19,20,11,10/E:(2,3)(6,7)/rA:20nCCCCCCCCCNNCCCCCCCClN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;s13;d14;s15;d16;d13s17;s17;s9;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14ClN3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97141 |
Area: | 485.321 |
Solvation: | -2.16162 |
Coulombic: | -24.5238 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 283.755 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.46 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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