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Chemical ID: 7220919
Chemical ID:
7220919
Name [?]:
N-(1,5-dimethylpyrazol-4-yl)-2-ethyl-4-[3-(5-methyl-4-nitro-pyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
SMILES [?]:
CCn1c(c(cn1)NC(=O)CCn2c(c(cn2)[N+](=O)[O-])C)C(=O)Nc3cnn(c3C)C
InChi [?]:
InChI=1/C18H23N9O4/c1-5-25-17(18(29)23-13-8-19-24(4)11(13)2)14(9-20-25)22-16(28)6-7-26-12(3)15(10-21-26)27(30)31/h8-10H,5-7H2,1-4H3,(H,22,28)(H,23,29)
InChi Info:
AuxInfo=1/1/N:1,30,21,31,2,11,12,26,6,16,29,14,25,5,15,9,4,22,27,7,17,8,24,28,3,13,18,10,23,19,20/E:(30,31)/CRV:27.5/rA:31nCCNCCCNNCOCCNCCCNN+OO-CCONCCNNCCC/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;d9;s9;s11;s12;s13;d14;s15;s13d16;s15;d18;s18;s14;s4;d22;s22;s24;s25;d26;s27;d25s28;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N9O4 |
All Atoms: | 54 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.27048 |
Area: | 679.297 |
Solvation: | -9.71194 |
Coulombic: | -65.3933 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 429.433 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.7 |
LogP (Chemaxon): | -1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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