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Chemical ID: 5982346

COc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)F)C(=O)NCCN4CCCC4

Chemical ID:

5982346

Name [?]:

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)F)C(=O)NCCN4CCCC4

InChi [?]:

InChI=1/C23H25FN4O2/c1-30-20-10-4-17(5-11-20)21-16-22(23(29)25-12-15-27-13-2-3-14-27)28(26-21)19-8-6-18(24)7-9-19/h4-11,16H,2-3,12-15H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,28,29,5,7,16,18,15,19,4,8,24,27,30,25,10,6,17,14,3,9,11,21,20,23,13,26,12,22,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:30nCOCCCCCCCCCNNCCCCCCFCONCCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;s11;d21;s21;s23;s24;s25;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅FN₄O₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8468
Area:	642.784
Solvation:	-5.22276
Coulombic:	-43.4949

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.469
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.87
LogP (Chemaxon):	2.94

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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