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Chemical ID: 5981563

CCOC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3cc(ccc3C)C)c4ccccc4

Chemical ID:

5981563

Name [?]:

ethyl 4-[2-(2,5-dimethylphenyl)-5-phenyl-pyrazol-3-yl]carbonylpiperazine-1-carboxylate

SMILES [?]:

CCOC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3cc(ccc3C)C)c4ccccc4

InChi [?]:

InChI=1/C25H28N4O3/c1-4-32-25(31)28-14-12-27(13-15-28)24(30)23-17-21(20-8-6-5-7-9-20)26-29(23)22-16-18(2)10-11-19(22)3/h5-11,16-17H,4,12-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,26,25,2,30,29,31,28,32,22,23,8,10,7,11,20,15,21,24,27,16,19,14,12,4,17,9,6,18,13,5,3/E:(6,7)(8,9)(12,13)(14,15)/rA:32nCCOCONCCNCCCOCCCNNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;s21;s16;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₄O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0023
Area:	673.64
Solvation:	-3.83874
Coulombic:	-53.1928

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	432.515
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.27
LogP (Chemaxon):	4.0

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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