ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6740183

Chemical ID:

6740183

Name [?]:

N-(2,2-dimethoxyethyl)-5-methyl-2-phenyl-pyrazole-3-carboxamide

SMILES [?]:

Cc1cc(n(n1)c2ccccc2)C(=O)NCC(OC)OC

InChi [?]:

InChI=1/C15H19N3O3/c1-11-9-13(15(19)16-10-14(20-2)21-3)18(17-11)12-7-5-4-6-8-12/h4-9,14H,10H2,1-3H3,(H,16,19)

InChi Info:

AuxInfo=1/1/N:1,19,21,10,9,11,8,12,3,16,2,7,4,17,13,15,6,5,14,18,20/E:(2,3)(5,6)(7,8)(20,21)/rA:21nCCCCNNCCCCCCCONCCOCOC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;d13;s13;s15;s16;s17;s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉N₃O₃
All Atoms:	40
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.06092
Area:	498.161
Solvation:	-5.3931
Coulombic:	-42.7856

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	289.33
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.52
LogP (Chemaxon):	0.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value