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Chemical ID: 7244595

Chemical ID:

7244595

Name [?]:

4-(4-bromo-3,5-dimethyl-pyrazol-1-yl)benzoic acid

SMILES [?]:

Cc1c(c(n(n1)c2ccc(cc2)C(=O)O)C)Br

InChi [?]:

InChI=1/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,16,9,11,8,12,2,4,10,7,3,13,17,6,5,14,15/E:(3,4)(5,6)(16,17)/rA:17nCCCCNNCCCCCCCOOCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s10;d13;s13;s4;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁BrN₂O₂
All Atoms:	28
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.38219
Area:	422.969
Solvation:	-2.19203
Coulombic:	-32.0472

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	295.132
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.87
LogP (Chemaxon):	2.5

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