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Chemical ID: 5985206

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccc(cc3)F)C(=O)N4CCN(CC4)Cc5ccc6c(c5)OCO6

Chemical ID:

5985206

Name [?]:

[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-pyrazol-3-yl]-methanone

SMILES [?]:

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccc(cc3)F)C(=O)N4CCN(CC4)Cc5ccc6c(c5)OCO6

InChi [?]:

InChI=1/C30H29FN4O3/c1-20-3-9-26(21(2)15-20)35-27(17-25(32-35)23-5-7-24(31)8-6-23)30(36)34-13-11-33(12-14-34)18-22-4-10-28-29(16-22)38-19-37-28/h3-10,15-17H,11-14,18-19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,3,31,15,19,16,18,4,32,25,27,24,28,7,35,11,29,37,2,6,30,14,17,12,5,10,33,34,21,20,13,26,23,9,22,38,36/E:(5,6)(7,8)(11,12)(13,14)/rA:38nCCCCCCCCNCCCNCCCCCCFCONCCNCCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s10;d21;s21;s23;s24;s25;s26;s23s27;s26;s29;s30;d31;s32;d33;d30s34;s34;s36;s33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₉FN₄O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4702
Area:	743.619
Solvation:	-6.12028
Coulombic:	-48.524

Bond Count [?]

All:	43
Single:	31
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	512.575
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.51
LogP (Chemaxon):	5.33

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