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Chemical ID: 7220932

Chemical ID:

7220932

Name [?]:

3-(4-bromo-3-methyl-pyrazol-1-yl)-N-(2-furylmethyl)propanamide

SMILES [?]:

Cc1c(cn(n1)CCC(=O)NCc2ccco2)Br

InChi [?]:

InChI=1/C12H14BrN3O2/c1-9-11(13)8-16(15-9)5-4-12(17)14-7-10-3-2-6-18-10/h2-3,6,8H,4-5,7H2,1H3,(H,14,17)

InChi Info:

AuxInfo=1/1/N:1,15,14,8,7,16,12,4,2,13,3,9,18,11,6,5,10,17/rA:18nCCCCNNCCCONCCCCCOBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄BrN₃O₂
All Atoms:	32
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.45279
Area:	476.115
Solvation:	-3.4501
Coulombic:	-30.338

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	312.163
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.19
LogP (Chemaxon):	1.11

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