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Chemical ID: 7175040
Chemical ID:
7175040
Name [?]:
isopropyl 4-[2-(difluoromethyl)pyrazol-3-yl]carbonylamino-1-ethyl-pyrazole-3-carboxylate
SMILES [?]:
CCn1cc(c(n1)C(=O)OC(C)C)NC(=O)c2ccnn2C(F)F
InChi [?]:
InChI=1/C14H17F2N5O3/c1-4-20-7-9(11(19-20)13(23)24-8(2)3)18-12(22)10-5-6-17-21(10)14(15)16/h5-8,14H,4H2,1-3H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,12,13,2,18,19,4,11,5,17,6,15,8,22,23,24,20,14,7,3,21,16,9,10/E:(2,3)(15,16)/rA:24nCCNCCCNCOOCCCNCOCCCNNCFF/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s8;s10;s11;s11;s5;s14;d15;s15;d17;s18;d19;s17s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17F2N5O3 |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.27856 |
Area: | 536.149 |
Solvation: | -5.12517 |
Coulombic: | -60.9307 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 341.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.78 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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