ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5991737

Cc1ccc(cc1C)NC(=O)c2cc(nn2c3ccc(cc3)OC)c4ccc(o4)C

Chemical ID:

5991737

Name [?]:

N-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-5-(5-methyl-2-furyl)-pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(cc1C)NC(=O)c2cc(nn2c3ccc(cc3)OC)c4ccc(o4)C

InChi [?]:

InChI=1/C24H23N3O3/c1-15-5-7-18(13-16(15)2)25-24(28)22-14-21(23-12-6-17(3)30-23)26-27(22)19-8-10-20(29-4)11-9-19/h5-14H,1-4H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,8,30,24,3,27,4,18,22,19,21,26,6,13,2,7,28,5,17,20,14,12,25,10,9,15,16,11,23,29/E:(8,9)(10,11)/rA:30nCCCCCCCCNCOCCCNNCCCCCCOCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s14;d25;s26;d27;s25s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4361
Area:	641.152
Solvation:	-4.59266
Coulombic:	-41.9174

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.458
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.73
LogP (Chemaxon):	4.55

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