ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4935627

Chemical ID:

4935627

Name [?]:

2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-5-phenyl-pyrazol-3-ol

SMILES [?]:

Cc1c(nn(c1O)C2=NCCN2)c3ccccc3

InChi [?]:

InChI=1/C13H14N4O/c1-9-11(10-5-3-2-4-6-10)16-17(12(9)18)13-14-7-8-15-13/h2-6,18H,7-8H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,18,10,11,2,13,3,6,8,9,12,4,5,7/E:(3,4)(5,6)(7,8)(14,15)/rA:18nCCCNNCOCNCCNCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s5;d8;s9;s10;s8s11;s3;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₄O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.43143
Area:	421.502
Solvation:	-3.10612
Coulombic:	-41.0418

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	242.277
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.45
LogP (Chemaxon):	2.71

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