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Chemical ID: 7529513

Chemical ID:

7529513

Name [?]:

dimethyl 1-[(4-bromophenyl)methyl]pyrazole-3,5-dicarboxylate

SMILES [?]:

COC(=O)c1cc(n(n1)Cc2ccc(cc2)Br)C(=O)OC

InChi [?]:

InChI=1/C14H13BrN2O4/c1-20-13(18)11-7-12(14(19)21-2)17(16-11)8-9-3-5-10(15)6-4-9/h3-7H,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,12,16,13,15,6,10,11,14,5,7,3,18,17,9,8,4,19,2,20/E:(3,4)(5,6)/rA:21nCOCOCCCNNCCCCCCCBrCOOC/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s8;s10;s11;d12;s13;d14;d11s15;s14;s7;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃BrN₂O₄
All Atoms:	34
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	9.3855
Area:	495.329
Solvation:	-2.99773
Coulombic:	-46.673

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.91
LogP (Chemaxon):	None

Name Annotations

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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