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Chemical ID: 6400922

Chemical ID:

6400922

Name [?]:

methyl 3-acetyl-1-(3-chlorophenyl)-4,5-dihydropyrazole-4-carboxylate

SMILES [?]:

CC(=O)C1=NN(CC1C(=O)OC)c2cccc(c2)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,12,15,16,14,18,7,2,17,13,8,4,9,19,5,6,3,10,11/rA:19cCCOCNNCCCOOCCCCCCCCl/rB:s1;d2;s2;d4;s5;s6;s4s7;s8;d9;s9;s11;s6;s13;d14;s15;d16;d13s17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃ClN₂O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	8.079
Area:	466.453
Solvation:	-3.58234
Coulombic:	-29.8069

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	280.707
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.74
LogP (Chemaxon):	3.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value