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Chemical ID: 7212808

Chemical ID:

7212808

Name [?]:

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

SMILES [?]:

Cc1c(c(nn1CC(=O)NC2CCC(CC2)C)C(F)F)Br

InChi [?]:

InChI=1/C14H20BrF2N3O/c1-8-3-5-10(6-4-8)18-11(21)7-20-9(2)12(15)13(19-20)14(16)17/h8,10,14H,3-7H2,1-2H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:17,1,13,15,12,16,7,14,2,11,8,3,4,18,21,19,20,10,5,6,9/E:(3,4)(5,6)(16,17)/rA:21nCCCCNNCCONCCCCCCCCFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s11s15;s14;s4;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀BrF₂N₃O
All Atoms:	41
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.02253
Area:	498.336
Solvation:	-4.43587
Coulombic:	-34.9402

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	364.229
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.58
LogP (Chemaxon):	2.42

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