Chemical ID: 7189730

Cc1c(c(n(n1)C(C)C(=O)OC)C)Br
Chemical ID:
7189730
Name [?]:
methyl 2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propanoate
SMILES [?]:
Cc1c(c(n(n1)C(C)C(=O)OC)C)Br
InChi [?]:
InChI=1/C9H13BrN2O2/c1-5-8(10)6(2)12(11-5)7(3)9(13)14-4/h7H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,8,12,2,4,7,3,9,14,6,5,10,11/rA:14cCCCCNNCCCOOCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s4;s3;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H13BrN2O2
All Atoms:27
Heavy Atoms:14
Chiral Atoms:1
ZAP Information [?]
Total:7.06025
Area:388.724
Solvation:-2.65785
Coulombic:-22.5879
Bond Count [?]
All:14
Single:11
Double:3
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:261.116
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.92
LogP (Chemaxon):1.41

Name Annotations

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Descriptor Annotations

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