trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate

C11H15BrN2O2 — CID 125469885

IUPACtrans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H](n2ccc(Br)n2)C1
InChIInChI=1S/C11H15BrN2O2/c1-16-11(15)8-3-2-4-9(7-8)14-6-5-10(12)13-14/h5-6,8-9H,2-4,7H2,1H3/t8-,9-/m1/s1
InChIKeyAWUJVETWYPHOME-RKDXNWHRSA-N
MW287.16 g/mol
LogP2.55
Rot. Bonds2

About trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate

trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 125469885) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate
PubChem CID125469885
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Nametrans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H](n2ccc(Br)n2)C1
InChIInChI=1S/C11H15BrN2O2/c1-16-11(15)8-3-2-4-9(7-8)14-6-5-10(12)13-14/h5-6,8-9H,2-4,7H2,1H3/t8-,9-/m1/s1
InChIKeyAWUJVETWYPHOME-RKDXNWHRSA-N
XLogP2.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate (CID 125469885) is trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H](n2ccc(Br)n2)C1.
What is the InChIKey of trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is AWUJVETWYPHOME-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-16-11(15)8-3-2-4-9(7-8)14-6-5-10(12)13-14/h5-6,8-9H,2-4,7H2,1H3/t8-,9-/m1/s1.
What are the key properties of trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate?
trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 287.16 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 125469885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).