ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7514589

Chemical ID:

7514589

Name [?]:

ethyl 3-(4-fluorophenyl)-1-phenyl-pyrazole-4-carboxylate

SMILES [?]:

CCOC(=O)c1cn(nc1c2ccc(cc2)F)c3ccccc3

InChi [?]:

InChI=1/C18H15FN2O2/c1-2-23-18(22)16-12-21(15-6-4-3-5-7-15)20-17(16)13-8-10-14(19)11-9-13/h3-12H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,21,20,22,19,23,12,16,13,15,7,11,14,18,6,10,4,17,9,8,5,3/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCCOCOCCNNCCCCCCCFCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s10;s11;d12;s13;d14;d11s15;s14;s8;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅FN₂O₂
All Atoms:	38
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	9.67263
Area:	510.36
Solvation:	-3.08637
Coulombic:	-30.1996

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.46
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value