ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7245634

Chemical ID:

7245634

Name [?]:

2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile

SMILES [?]:

Cc1cc(n(n1)c2ccc(cc2)CC#N)C

InChi [?]:

InChI=1/C13H13N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,9,11,8,12,13,14,3,2,4,10,7,15,6,5/E:(3,4)(5,6)/rA:16nCCCCNNCCCCCCCCNC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s10;s13;t14;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃
All Atoms:	29
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.61026
Area:	412.152
Solvation:	-2.69353
Coulombic:	-6.1639

Bond Count [?]

All:	17
Single:	11
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	211.263
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.08
LogP (Chemaxon):	2.16

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value