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Chemical ID: 4452391

Chemical ID:

4452391

Name [?]:

5-phenyl-2-(p-tolyl)-1H-pyrazol-3-one

SMILES [?]:

Cc1ccc(cc1)n2c(=O)cc([nH]2)c3ccccc3

InChi [?]:

InChI=1/C16H14N2O/c1-12-7-9-14(10-8-12)18-16(19)11-15(17-18)13-5-3-2-4-6-13/h2-11,17H,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,18,15,19,3,7,4,6,11,2,14,5,12,9,13,8,10/E:(3,4)(5,6)(7,8)(9,10)/rA:19nCCCCCCCNCOCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;d11;s8s12;s12;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₂O
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.94672
Area:	440.777
Solvation:	-2.07271
Coulombic:	-24.6004

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	250.295
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.84
LogP (Chemaxon):	3.25

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value