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Chemical ID: 5886552

COCCN(CC(=O)Nc1cc(nn1c2ccccc2)c3ccccc3)C(=O)c4ccc(c(c4)Cl)Cl

Chemical ID:

5886552

Name [?]:

3,4-dichloro-N-[(2,5-diphenylpyrazol-3-yl)carbamoylmethyl]-N-(2-methoxyethyl)benzamide

SMILES [?]:

COCCN(CC(=O)Nc1cc(nn1c2ccccc2)c3ccccc3)C(=O)c4ccc(c(c4)Cl)Cl

InChi [?]:

InChI=1/C27H24Cl2N4O3/c1-36-15-14-32(27(35)20-12-13-22(28)23(29)16-20)18-26(34)30-25-17-24(19-8-4-2-5-9-19)31-33(25)21-10-6-3-7-11-21/h2-13,16-17H,14-15,18H2,1H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,24,18,23,25,17,19,22,26,16,20,30,31,4,3,34,11,6,21,29,15,32,33,12,10,7,27,36,35,9,13,5,14,8,28,2/E:(4,5)(6,7)(8,9)(10,11)/rA:36nCOCCNCCONCCCNNCCCCCCCCCCCCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s12;s21;d22;s23;d24;d21s25;s5;d27;s27;s29;d30;s31;d32;d29s33;s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄Cl₂N₄O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7718
Area:	765.023
Solvation:	-6.35379
Coulombic:	-52.4942

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	523.41
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.85
LogP (Chemaxon):	5.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value