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Chemical ID: 4193898

Chemical ID:

4193898

Name [?]:

3-[4-formyl-3-(4-phenylphenyl)-pyrazol-1-yl]propanenitrile

SMILES [?]:

c1ccc(cc1)c2ccc(cc2)c3c(cn(n3)CCC#N)C=O

InChi [?]:

InChI=1/C19H15N3O/c20-11-4-12-22-13-18(14-23)19(21-22)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,12H2

InChi Info:

AuxInfo=1/0/N:1,2,6,19,3,5,8,12,9,11,20,18,15,22,4,7,10,14,13,21,17,16,23/E:(2,3)(5,6)(7,8)(9,10)/rA:23nCCCCCCCCCCCCCCCNNCCCNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d13s16;s16;s18;s19;t20;s14;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅N₃O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.77112
Area:	540.167
Solvation:	-3.73305
Coulombic:	-15.7637

Bond Count [?]

All:	25
Single:	15
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	301.342
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.66
LogP (Chemaxon):	3.82

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