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Chemical ID: 7968341
Chemical ID:
7968341
Name [?]:
ethyl 1-(3-chloro-4-fluoro-phenyl)-5-methyl-pyrazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1cnn(c1C)c2ccc(c(c2)Cl)F
InChi [?]:
InChI=1/C13H12ClFN2O2/c1-3-19-13(18)10-7-16-17(8(10)2)9-4-5-12(15)11(14)6-9/h4-7H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,13,14,17,7,10,12,6,16,15,4,18,19,8,9,5,3/rA:19nCCOCOCCNNCCCCCCCCClF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s9;s12;d13;s14;d15;d12s16;s16;s15;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7043,-.4851,1.1784;.8475,-1.8093,1.3831;.3887,-2.6009,.5833;1.5597,-2.2971,2.5762;2.1385,-1.5021,3.5918;2.6749,-2.3,4.4737;2.4691,-3.6246,4.0722;1.7823,-3.6177,2.9159;1.3448,-4.8272,2.1305;2.9011,-4.7664,4.7617;2.1272,-5.9192,4.7511;2.5541,-7.0433,5.4302;3.7535,-7.0218,6.122;4.5277,-5.8726,6.1342;4.1058,-4.7474,5.4511;6.0306,-5.8479,7.0026;4.1691,-8.1224,6.7862;
Chemical Details
Atom Count
Formula: | C13H13ClN2O |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61266 |
Area: | 461.807 |
Solvation: | -2.93252 |
Coulombic: | -27.4333 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.698 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.46 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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