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Chemical ID: 4323872

COc1ccc(cc1)C2=NN(C(C2)c3ccccc3)c4nc5ccc(cc5c(n4)c6ccccc6)Br

Chemical ID:

4323872

Name [?]:

6-bromo-2-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydropyrazol-1-yl]-4-phenyl-quinazoline

SMILES [?]:

COc1ccc(cc1)C2=NN(C(C2)c3ccccc3)c4nc5ccc(cc5c(n4)c6ccccc6)Br

InChi [?]:

InChI=1/C30H23BrN4O/c1-36-24-15-12-20(13-16-24)27-19-28(21-8-4-2-5-9-21)35(34-27)30-32-26-17-14-23(31)18-25(26)29(33-30)22-10-6-3-7-11-22/h2-18,28H,19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,33,16,18,32,34,15,19,31,35,5,7,24,4,8,23,26,13,6,14,30,25,3,27,22,9,12,28,20,36,21,29,10,11,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:36cCOCCCCCCCNNCCCCCCCCCNCCCCCCCNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9s12;s12;s14;d15;s16;d17;d14s18;s11;s20;d21;s22;d23;s24;d25;s22s26;d27;d20s28;s28;s30;d31;s32;d33;d30s34;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₃BrN₄O
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	14.0063
Area:	727.165
Solvation:	-4.17279
Coulombic:	-29.7258

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	535.434
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	8.08
LogP (Chemaxon):	7.83

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value