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Chemical ID: 7157415

Chemical ID:

7157415

Name [?]:

2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-(1,2,2-trimethylpropyl)acetamide

SMILES [?]:

Cc1c(c(nn1CC(=O)NC(C)C(C)(C)C)C(F)F)Br

InChi [?]:

InChI=1/C13H20BrF2N3O/c1-7-10(14)11(12(15)16)18-19(7)6-9(20)17-8(2)13(3,4)5/h8,12H,6H2,1-5H3,(H,17,20)

InChi Info:

AuxInfo=1/1/N:1,12,14,15,16,7,2,11,8,3,4,17,13,20,18,19,10,5,6,9/E:(3,4,5)(15,16)/rA:20cCCCCNNCCONCCCCCCCFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s11;s13;s13;s13;s4;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀BrF₂N₃O
All Atoms:	40
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	7.77006
Area:	486.798
Solvation:	-4.39988
Coulombic:	-34.9265

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	352.218
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.17
LogP (Chemaxon):	2.64

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