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Chemical ID: 7155581
Chemical ID:
7155581
Name [?]:
3-(4-chloro-3-nitro-pyrazol-1-yl)-N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-N-methyl-propanamide
SMILES [?]:
CCn1c(c(c(n1)C)CN(C)C(=O)CCn2cc(c(n2)[N+](=O)[O-])Cl)C
InChi [?]:
InChI=1/C15H21ClN6O3/c1-5-21-11(3)12(10(2)17-21)8-19(4)14(23)6-7-20-9-13(16)15(18-20)22(24)25/h9H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,25,11,2,14,15,9,17,6,4,5,18,12,19,24,7,20,10,16,3,21,13,22,23/E:(24,25)/CRV:22.5/rA:25nCCNCCCNCCNCCOCCNCCCNN+OO-ClC/rB:s1;s2;s3;d4;s5;s3d6;s6;s5;s9;s10;s10;d12;s12;s14;s15;s16;d17;s18;s16d19;s19;d21;s21;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21ClN6O3 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.55772 |
Area: | 582.951 |
Solvation: | -9.01606 |
Coulombic: | -38.0439 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 368.819 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.71 |
LogP (Chemaxon): | 1.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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