ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7159422

Chemical ID:

7159422

Name [?]:

2-(4-bromo-5-methyl-pyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-propan-1-one

SMILES [?]:

Cc1c(cnn1C(C)C(=O)N2CCN(CC2)c3ncccn3)Br

InChi [?]:

InChI=1/C15H19BrN6O/c1-11-13(16)10-19-22(11)12(2)14(23)20-6-8-21(9-7-20)15-17-4-3-5-18-15/h3-5,10,12H,6-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,20,19,21,12,16,13,15,4,2,7,3,9,17,23,18,22,5,11,14,6,10/E:(4,5)(6,7)(8,9)(17,18)/rA:23cCCCCNNCCCONCCNCCCNCCCNBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉BrN₆O
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	8.4608
Area:	523.135
Solvation:	-4.61757
Coulombic:	-36.7544

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	379.255
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.64
LogP (Chemaxon):	1.34

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

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