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Chemical ID: 7220999
Chemical ID:
7220999
Name [?]:
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-propanamide
SMILES [?]:
CCn1cc(cn1)Cn2cc(cn2)NC(=O)CCn3c(c(c(n3)C(F)(F)F)Cl)C
InChi [?]:
InChI=1/C17H19ClF3N7O/c1-3-26-8-12(6-22-26)9-27-10-13(7-23-27)24-14(29)4-5-28-11(2)15(18)16(25-28)17(19,20)21/h6-8,10H,3-5,9H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,29,2,17,18,6,12,4,8,10,20,5,11,15,21,22,24,28,25,26,27,7,13,14,23,3,9,19,16/E:(19,20,21)/rA:29nCCNCCCNCNCCCNNCOCCNCCCNCFFFClC/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;s9;d10;s11;s9d12;s11;s14;d15;s15;s17;s18;s19;d20;s21;s19d22;s22;s24;s24;s24;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19ClF3N7O |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6693 |
Area: | 641.593 |
Solvation: | -5.37052 |
Coulombic: | -49.4953 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 429.827 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.64 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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