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Chemical ID: 5982298

Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)OC)C(=O)N4CCCC4

Chemical ID:

5982298

Name [?]:

[5-(4-methoxyphenyl)-2-(p-tolyl)pyrazol-3-yl]-pyrrolidin-1-yl-methanone

SMILES [?]:

Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)OC)C(=O)N4CCCC4

InChi [?]:

InChI=1/C22H23N3O2/c1-16-5-9-18(10-6-16)25-21(22(26)24-13-3-4-14-24)15-20(23-25)17-7-11-19(27-2)12-8-17/h5-12,15H,3-4,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,25,26,3,7,14,18,4,6,15,17,24,27,10,2,13,5,16,11,9,21,12,23,8,22,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCCNCCCNCCCCCCOCCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s9;d21;s21;s23;s24;s25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3363
Area:	576.468
Solvation:	-4.07542
Coulombic:	-30.9615

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	361.437
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.44
LogP (Chemaxon):	3.53

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

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

Chemical Mix	Source	External ID	Descriptor	Value