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Chemical ID: 7968194
Chemical ID:
7968194
Name [?]:
ethyl 5-(4-chlorophenyl)-1-ethyl-pyrazole-3-carboxylate
SMILES [?]:
CCn1c(cc(n1)C(=O)OCC)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C14H15ClN2O2/c1-3-17-13(10-5-7-11(15)8-6-10)9-12(16-17)14(18)19-4-2/h5-9H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,14,18,15,17,5,13,16,6,4,8,19,7,3,9,10/E:(5,6)(7,8)/rA:19nCCNCCCNCOOCCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s8;s10;s11;s4;s13;d14;s15;d16;d13s17;s16;/rC:.1025,1.9534,.5588;.0993,.4657,.2016;.8544,-.2806,1.2111;2.1675,-.633,1.1037;2.4895,-1.3116,2.2455;1.3058,-1.3353,3.0154;.3787,-.6946,2.3301;1.1384,-1.9575,4.3435;2.0765,-2.518,4.8742;-.0546,-1.9039,4.967;-.2193,-2.516,6.2734;-1.6577,-2.3136,6.7538;3.0702,-.3377,-.0314;4.1971,-1.1292,-.2538;5.0349,-.8497,-1.3137;4.7591,.2144,-2.1555;3.6422,1.0037,-1.9392;2.7941,.7295,-.8861;5.8179,.5608,-3.4869;
Chemical Details
Atom Count
Formula: | C10H10N2O |
All Atoms: | 34 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74322 |
Area: | 484.152 |
Solvation: | -2.36059 |
Coulombic: | -26.7492 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.734 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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