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Chemical ID: 7216200
Chemical ID:
7216200
Name [?]:
4-[(4-chloropyrazol-1-yl)methyl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILES [?]:
Cn1ccc(n1)CN(C)C(=O)c2ccc(cc2)Cn3cc(cn3)Cl
InChi [?]:
InChI=1/C17H18ClN5O/c1-21(12-16-7-8-22(2)20-16)17(24)14-5-3-13(4-6-14)10-23-11-15(18)9-19-23/h3-9,11H,10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:9,1,14,16,13,17,4,3,22,18,20,7,15,12,21,5,10,24,23,6,8,2,19,11/E:(3,4)(5,6)/rA:24nCNCCCNCNCCOCCCCCCCNCCCNCl/rB:s1;s2;d3;s4;s2d5;s5;s7;s8;s8;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s21;s19d22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18ClN5O |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0404 |
Area: | 562.895 |
Solvation: | -4.03193 |
Coulombic: | -25.7149 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 343.811 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.6 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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