ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7196212

Chemical ID:

7196212

Name [?]:

1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-amine

SMILES [?]:

Cc1ccc(c(c1)C)OCn2cc(cn2)N

InChi [?]:

InChI=1/C12H15N3O/c1-9-3-4-12(10(2)5-9)16-8-15-7-11(13)6-14-15/h3-7H,8,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,3,4,7,14,12,10,2,6,13,5,16,15,11,9/rA:16nCCCCCCCCOCNCCCNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;d12;s13;s11d14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅N₃O
All Atoms:	31
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.7189
Area:	410.269
Solvation:	-2.53783
Coulombic:	-29.4717

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	217.267
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.63
LogP (Chemaxon):	2.46

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