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Chemical ID: 4135555

Chemical ID:

4135555

Name [?]:

1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-pyrazole-4-carbaldehyde

SMILES [?]:

COc1ccc(cc1)c2c(cn(n2)c3ccc(cc3F)F)C=O

InChi [?]:

InChI=1/C17H12F2N2O2/c1-23-14-5-2-11(3-6-14)17-12(10-22)9-21(20-17)16-7-4-13(18)8-15(16)19/h2-10H,1H3

InChi Info:

AuxInfo=1/0/N:1,5,7,16,4,8,15,18,11,22,6,10,17,3,19,14,9,21,20,13,12,23,2/E:(2,3)(5,6)/rA:23nCOCCCCCCCCCNNCCCCCCFFCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s19;s17;s10;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂F₂N₂O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	5.98422
Area:	492.283
Solvation:	-6.32286
Coulombic:	-25.1488

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	314.286
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.87
LogP (Chemaxon):	3.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value