trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate

C15H24N2O2 — CID 14296754

IUPACtrans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCn1nc(C)c(C[C@@H]2[C@H](C(=O)OC)C2(C)C)c1C
InChIInChI=1S/C15H24N2O2/c1-7-17-10(3)11(9(2)16-17)8-12-13(14(18)19-6)15(12,4)5/h12-13H,7-8H2,1-6H3/t12-,13-/m1/s1
InChIKeyQGUDCLKOIPIRON-CHWSQXEVSA-N
MW264.37 g/mol
LogP2.51
Rot. Bonds4

About trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 14296754) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID14296754
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Nametrans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCn1nc(C)c(C[C@@H]2[C@H](C(=O)OC)C2(C)C)c1C
InChIInChI=1S/C15H24N2O2/c1-7-17-10(3)11(9(2)16-17)8-12-13(14(18)19-6)15(12,4)5/h12-13H,7-8H2,1-6H3/t12-,13-/m1/s1
InChIKeyQGUDCLKOIPIRON-CHWSQXEVSA-N
XLogP2.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 14296754) is trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate is CCn1nc(C)c(C[C@@H]2[C@H](C(=O)OC)C2(C)C)c1C.
What is the InChIKey of trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QGUDCLKOIPIRON-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-7-17-10(3)11(9(2)16-17)8-12-13(14(18)19-6)15(12,4)5/h12-13H,7-8H2,1-6H3/t12-,13-/m1/s1.
What are the key properties of trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 264.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 14296754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).