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Chemical ID: 7196602

Chemical ID:

7196602

Name [?]:

methyl 1-[(4-chloro-2-methyl-phenoxy)methyl]pyrazole-3-carboxylate

SMILES [?]:

Cc1cc(ccc1OCn2ccc(n2)C(=O)OC)Cl

InChi [?]:

InChI=1/C13H13ClN2O3/c1-9-7-10(14)3-4-12(9)19-8-16-6-5-11(15-16)13(17)18-2/h3-7H,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,5,6,12,11,3,9,2,4,13,7,15,19,14,10,16,17,8/rA:19nCCCCCCCOCNCCCNCOOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;s10d13;s13;d15;s15;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃ClN₂O₃
All Atoms:	32
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.81337
Area:	481.719
Solvation:	-3.2296
Coulombic:	-33.6748

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	280.707
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.16
LogP (Chemaxon):	3.24

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