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Chemical ID: 5986034

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)Cl)C(=O)NCc4ccncc4

Chemical ID:

5986034

Name [?]:

2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-N-(4-pyridylmethyl)pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(c(c1)OC)c2cc(n(n2)c3ccc(cc3)Cl)C(=O)NCc4ccncc4

InChi [?]:

InChI=1/C24H21ClN4O3/c1-31-19-7-8-20(23(13-19)32-2)21-14-22(24(30)27-15-16-9-11-26-12-10-16)29(28-21)18-5-3-17(25)4-6-18/h3-14H,15H2,1-2H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,10,18,20,17,21,4,5,28,32,29,31,8,12,26,27,19,16,3,6,11,13,7,23,22,30,25,15,14,24,2,9/E:(3,4)(5,6)(9,10)(11,12)/rA:32nCOCCCCCCOCCCCNNCCCCCCClCONCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s19;s13;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₄O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5098
Area:	687.716
Solvation:	-6.68305
Coulombic:	-45.8605

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	448.901
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.35
LogP (Chemaxon):	3.22

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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