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Chemical ID: 6554323

Chemical ID:

6554323

Name [?]:

3-[3-(4-bromophenyl)-4-(hydroxymethyl)pyrazol-1-yl]propanenitrile

SMILES [?]:

c1cc(ccc1c2c(cn(n2)CCC#N)CO)Br

InChi [?]:

InChI=1/C13H12BrN3O/c14-12-4-2-10(3-5-12)13-11(9-18)8-17(16-13)7-1-6-15/h2-5,8,18H,1,7,9H2

InChi Info:

AuxInfo=1/0/N:13,1,5,2,4,14,12,9,16,6,8,3,7,18,15,11,10,17/E:(2,3)(4,5)/rA:18nCCCCCCCCCNNCCCNCOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s10;s12;s13;t14;s8;s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂BrN₃O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.43054
Area:	465.544
Solvation:	-3.20805
Coulombic:	-24.1533

Bond Count [?]

All:	19
Single:	13
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	306.158
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.01
LogP (Chemaxon):	2.72

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