Chemical ID: 7196666

Cc1c(c(n(n1)CCC(=O)OC)C)Br
Chemical ID:
7196666
Name [?]:
methyl 3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propanoate
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)OC)C)Br
InChi [?]:
InChI=1/C9H13BrN2O2/c1-6-9(10)7(2)12(11-6)5-4-8(13)14-3/h4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,12,8,7,2,4,9,3,14,6,5,10,11/rA:14nCCCCNNCCCOOCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s4;s3;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H13BrN2O2
All Atoms:27
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:7.63578
Area:399.516
Solvation:-2.35213
Coulombic:-21.2204
Bond Count [?]
All:14
Single:11
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:261.116
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.55
LogP (Chemaxon):1.05

Name Annotations

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Descriptor Annotations

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