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Chemical ID: 5985406

CCOC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3ccccc3Cl)c4cccc(c4)OC

Chemical ID:

5985406

Name [?]:

ethyl 4-[2-(2-chlorophenyl)-5-(3-methoxyphenyl)-pyrazol-3-yl]carbonylpiperazine-1-carboxylate

SMILES [?]:

CCOC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3ccccc3Cl)c4cccc(c4)OC

InChi [?]:

InChI=1/C24H25ClN4O4/c1-3-33-24(31)28-13-11-27(12-14-28)23(30)22-16-20(17-7-6-8-18(15-17)32-2)26-29(22)21-10-5-4-9-19(21)25/h4-10,15-16H,3,11-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,2,22,21,28,27,29,23,20,8,10,7,11,31,15,26,30,24,16,19,14,12,4,25,17,9,6,18,13,5,32,3/E:(11,12)(13,14)/rA:33nCCOCONCCNCCCOCCCNNCCCCCCClCCCCCCOC/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;s16;s26;d27;s28;d29;d26s30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅ClN₄O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0759
Area:	697.856
Solvation:	-5.37052
Coulombic:	-59.9013

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.933
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.14
LogP (Chemaxon):	3.33

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