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Chemical ID: 6416702

Chemical ID:

6416702

Name [?]:

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

Cc1c(c(n(n1)C)C)CNC(=O)c2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C15H17N3O3/c1-9-12(10(2)18(3)17-9)7-16-15(19)11-4-5-13-14(6-11)21-8-20-13/h4-6H,7-8H2,1-3H3,(H,16,19)

InChi Info:

AuxInfo=1/1/N:1,8,7,14,15,18,9,20,2,4,13,3,16,17,11,10,6,5,12,21,19/rA:21nCCCCNNCCCNCOCCCCCCOCO/rB:s1;s2;d3;s4;d2s5;s5;s4;s3;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇N₃O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.9311
Area:	491.053
Solvation:	-4.34523
Coulombic:	-40.2858

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	287.314
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.77
LogP (Chemaxon):	0.86

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