Chemical ID: 7968194

CCn1c(cc(n1)C(=O)OCC)c2ccc(cc2)Cl
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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