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Chemical ID: 5981543

CCOC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3ccc(c(c3)Cl)Cl)c4ccccc4

Chemical ID:

5981543

Name [?]:

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

SMILES [?]:

CCOC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3ccc(c(c3)Cl)Cl)c4ccccc4

InChi [?]:

InChI=1/C23H22Cl2N4O3/c1-2-32-23(31)28-12-10-27(11-13-28)22(30)21-15-20(16-6-4-3-5-7-16)26-29(21)17-8-9-18(24)19(25)14-17/h3-9,14-15H,2,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,30,29,31,28,32,20,21,8,10,7,11,24,15,27,19,22,23,16,14,12,4,26,25,17,9,6,18,13,5,3/E:(4,5)(6,7)(10,11)(12,13)/rA:32nCCOCONCCNCCCOCCCNNCCCCCCClClCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s23;s22;s16;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂Cl₂N₄O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8327
Area:	695.811
Solvation:	-3.56261
Coulombic:	-53.8674

Bond Count [?]

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

Chemical Properties

Molecular Weight:	473.351
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.85
LogP (Chemaxon):	4.1

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

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Chemical Mix	Source	External ID	Descriptor	Value