ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5881213

CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)c3ccccc3)C(=O)c4ccc(cc4)Cl

Chemical ID:

5881213

Name [?]:

4-chloro-N-[[2-(4-fluorophenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)c3ccccc3)C(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C27H24ClFN4O2/c1-2-16-32(27(35)20-8-10-21(28)11-9-20)18-26(34)30-25-17-24(19-6-4-3-5-7-19)31-33(25)23-14-12-22(29)13-15-23/h3-15,17H,2,16,18H2,1H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,25,22,26,30,34,31,33,16,18,15,19,3,10,5,21,29,32,17,14,11,9,6,27,35,20,8,12,4,13,7,28/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCNCCONCCCNNCCCCCCFCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s11;s21;d22;s23;d24;d21s25;s4;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄ClFN₄O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4181
Area:	732.524
Solvation:	-4.89496
Coulombic:	-49.4629

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	490.956
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.36
LogP (Chemaxon):	5.72

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