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Chemical ID: 6627052

Chemical ID:

6627052

Name [?]:

(5-amino-1-phenyl-pyrazol-4-yl)-(4-bromophenyl)-methanone

SMILES [?]:

c1ccc(cc1)n2c(c(cn2)C(=O)c3ccc(cc3)Br)N

InChi [?]:

InChI=1/C16H12BrN3O/c17-12-8-6-11(7-9-12)15(21)14-10-19-20(16(14)18)13-4-2-1-3-5-13/h1-10H,18H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,15,19,16,18,10,14,17,4,9,12,8,20,21,11,7,13/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCNCCCNCOCCCCCCBrN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s12;s14;d15;s16;d17;d14s18;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂BrN₃O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.48112
Area:	480.401
Solvation:	-2.52889
Coulombic:	-31.5665

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	342.19
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.54
LogP (Chemaxon):	3.82

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