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Chemical ID: 4231348

Chemical ID:

4231348

Name [?]:

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

SMILES [?]:

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

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,20,19,21,18,22,11,15,12,14,6,10,13,17,5,9,3,16,8,7,4,2/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCOCOCCNNCCCCCCCFCCCCCC/rB:s1;s2;d3;s3;d5;s6;s7;s5d8;s9;s10;d11;s12;d13;d10s14;s13;s7;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.86914
Area:	483.069
Solvation:	-3.20758
Coulombic:	-29.8843

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	296.296
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.04
LogP (Chemaxon):	3.77

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