ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7244368

Chemical ID:

7244368

Name [?]:

1-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-N-methyl-methanamine

SMILES [?]:

Cc1c(c(n(n1)c2ccccc2)C)CNC

InChi [?]:

InChI=1/C13H17N3/c1-10-13(9-14-3)11(2)16(15-10)12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,13,16,10,9,11,8,12,14,2,4,7,3,15,6,5/E:(5,6)(7,8)/rA:16nCCCCNNCCCCCCCCNC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇N₃
All Atoms:	33
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.05062
Area:	409.279
Solvation:	-2.18135
Coulombic:	-13.3676

Bond Count [?]

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

Chemical Properties

Molecular Weight:	215.294
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	1.97
LogP (Chemaxon):	1.71

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