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Chemical ID: 7197049

Chemical ID:

7197049

Name [?]:

methyl 2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxylate

SMILES [?]:

Cc1c(cnn1C)c2cc(c3ccccc3n2)C(=O)OC

InChi [?]:

InChI=1/C16H15N3O2/c1-10-13(9-17-19(10)2)15-8-12(16(20)21-3)11-6-4-5-7-14(11)18-15/h4-9H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,7,21,13,14,12,15,9,4,2,11,10,3,16,8,18,5,17,6,19,20/rA:21nCCCCNNCCCCCCCCCCNCOOC/rB:s1;d2;s3;d4;s2s5;s6;s3;s8;d9;s10;s11;d12;s13;d14;d11s15;d8s16;s10;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₃O₂
All Atoms:	36
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.74369
Area:	467.215
Solvation:	-2.93669
Coulombic:	-28.8008

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	281.309
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.82
LogP (Chemaxon):	2.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value