ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4740319

Chemical ID:

4740319

Name [?]:

(5-methyl-2-phenyl-pyrazol-3-yl) 3-fluorobenzoate

SMILES [?]:

Cc1cc(n(n1)c2ccccc2)OC(=O)c3cccc(c3)F

InChi [?]:

InChI=1/C17H13FN2O2/c1-12-10-16(20(19-12)15-8-3-2-4-9-15)22-17(21)13-6-5-7-14(18)11-13/h2-11H,1H3

InChi Info:

AuxInfo=1/0/N:1,10,9,11,18,17,19,8,12,3,21,2,16,20,7,4,14,22,6,5,15,13/E:(3,4)(8,9)/rA:22nCCCCNNCCCCCCOCOCCCCCCF/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃FN₂O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.20642
Area:	479.664
Solvation:	-2.78517
Coulombic:	-30.3473

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	296.296
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.46
LogP (Chemaxon):	3.48

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value