[(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate

C16H20N2O3S — CID 166360352

IUPAC[(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate
SMILESC[C@@H]1CC(COC(=O)c2cn[nH]c2-c2cccs2)C[C@H](C)O1
InChIInChI=1S/C16H20N2O3S/c1-10-6-12(7-11(2)21-10)9-20-16(19)13-8-17-18-15(13)14-4-3-5-22-14/h3-5,8,10-12H,6-7,9H2,1-2H3,(H,17,18)/t10-,11+,12?
InChIKeyBZMKPPQGZMODSK-FOSCPWQOSA-N
MW320.41 g/mol
LogP3.50
Rot. Bonds4

About [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate

[(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate (PubChem CID 166360352) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate
PubChem CID166360352
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name[(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate
SMILESC[C@@H]1CC(COC(=O)c2cn[nH]c2-c2cccs2)C[C@H](C)O1
InChIInChI=1S/C16H20N2O3S/c1-10-6-12(7-11(2)21-10)9-20-16(19)13-8-17-18-15(13)14-4-3-5-22-14/h3-5,8,10-12H,6-7,9H2,1-2H3,(H,17,18)/t10-,11+,12?
InChIKeyBZMKPPQGZMODSK-FOSCPWQOSA-N
XLogP3.50
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate (CID 166360352) is [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate is C[C@@H]1CC(COC(=O)c2cn[nH]c2-c2cccs2)C[C@H](C)O1.
What is the InChIKey of [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate?
The InChIKey is BZMKPPQGZMODSK-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10-6-12(7-11(2)21-10)9-20-16(19)13-8-17-18-15(13)14-4-3-5-22-14/h3-5,8,10-12H,6-7,9H2,1-2H3,(H,17,18)/t10-,11+,12?.
What are the key properties of [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate?
[(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethyloxan-4-yl]methyl 5-thiophen-2-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 166360352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).