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Chemical ID: 5987745

CC1(CC2CC(C1)(CN2C(=O)c3cc(nn3c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)F)C)C

Chemical ID:

5987745

Name [?]:

[5-(4-fluorophenyl)-2-(4-nitrophenyl)-pyrazol-3-yl]-(3,3,5-trimethyl-7-azabicyclo[3.2.1]oct-7-yl)-methanone

SMILES [?]:

CC1(CC2CC(C1)(CN2C(=O)c3cc(nn3c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)F)C)C

InChi [?]:

InChI=1/C26H27FN4O3/c1-25(2)13-21-14-26(3,15-25)16-29(21)24(32)23-12-22(17-4-6-18(27)7-5-17)28-30(23)19-8-10-20(11-9-19)31(33)34/h4-12,21H,13-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,34,33,27,31,28,30,18,22,19,21,13,3,5,7,8,26,29,17,20,4,14,12,10,2,6,32,15,9,16,23,11,24,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(33,34)/CRV:31.5/rA:34cCCCCCCCCNCOCCCNNCCCCCCN+OO-CCCCCCFCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4s8;s9;d10;s10;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s14;s26;d27;s28;d29;d26s30;s29;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇FN₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	8.02948
Area:	663.162
Solvation:	-8.54958
Coulombic:	-39.8623

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	462.516
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	6.3
LogP (Chemaxon):	5.46

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