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Chemical ID: 4203475

Chemical ID:

4203475

Name [?]:

[3-(3,4-dimethoxyphenyl)-1-phenyl-pyrazol-4-yl]methanol

SMILES [?]:

COc1ccc(cc1OC)c2c(cn(n2)c3ccccc3)CO

InChi [?]:

InChI=1/C18H18N2O3/c1-22-16-9-8-13(10-17(16)23-2)18-14(12-21)11-20(19-18)15-6-4-3-5-7-15/h3-11,21H,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,19,18,20,17,21,5,4,7,13,22,6,12,16,3,8,11,15,14,23,2,9/E:(4,5)(6,7)/rA:23nCOCCCCCCOCCCCNNCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s12;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	6.63728
Area:	518.975
Solvation:	-6.33709
Coulombic:	-36.167

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	310.347
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.69
LogP (Chemaxon):	3.04

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