ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5885098

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)c3cccc(c3)Cl

Chemical ID:

5885098

Name [?]:

3-chloro-N-(3-methoxypropyl)-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C27H33ClN4O3/c1-19-10-6-7-13-22(19)32-24(17-23(30-32)27(2,3)4)29-25(33)18-31(14-9-15-35-5)26(34)20-11-8-12-21(28)16-20/h6-8,10-13,16-17H,9,14-15,18H2,1-5H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,14,15,16,26,4,5,31,23,3,30,32,6,22,24,34,10,20,2,29,33,7,11,9,18,27,13,35,17,12,21,8,19,28,25/E:(2,3,4)/rA:35nCCCCCCCNCCCNCCCCNCOCNCCCOCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s25;s21;d27;s27;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃ClN₄O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7558
Area:	765.039
Solvation:	-5.37015
Coulombic:	-52.4285

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	497.029
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.85
LogP (Chemaxon):	5.07

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