methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate

C17H32N2O2Sn — CID 59568452

IUPACmethyl 5-tributylstannyl-1H-pyrazole-3-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(C(=O)OC)n[nH]1
InChIInChI=1S/C5H5N2O2.3C4H9.Sn/c1-9-5(8)4-2-3-6-7-4;3*1-3-4-2;/h2H,1H3,(H,6,7);3*1,3-4H2,2H3;
InChIKeyCIONFTRDGPQXHC-UHFFFAOYSA-N
MW415.17 g/mol
LogP4.25
Rot. Bonds11

About methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate

methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate (PubChem CID 59568452) has the molecular formula C17H32N2O2Sn and a molecular weight of 415.17 g/mol. Its IUPAC name is methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tributylstannyl-1H-pyrazole-3-carboxylate
PubChem CID59568452
Molecular FormulaC17H32N2O2Sn
Molecular Weight415.17 g/mol
Exact Mass416.15
IUPAC Namemethyl 5-tributylstannyl-1H-pyrazole-3-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(C(=O)OC)n[nH]1
InChIInChI=1S/C5H5N2O2.3C4H9.Sn/c1-9-5(8)4-2-3-6-7-4;3*1-3-4-2;/h2H,1H3,(H,6,7);3*1,3-4H2,2H3;
InChIKeyCIONFTRDGPQXHC-UHFFFAOYSA-N
XLogP4.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-butyl-1H-pyrazole-3-carboxylate
CID 82634404
methyl 5-ethyl-1H-pyrazole-3-carboxylate
CID 43428294
dimethyl 3-tributylstannylpyridine-2,6-dicarboxylate
CID 71408098
methyl 8-methoxy-3-tributylstannylquinoline-6-carboxylate
CID 170992828
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
(3-tributylstannyl-1H-pyrazol-5-yl)methanol
CID 59511207
dimethyl 4-propylpyridine-2,6-dicarboxylate
CID 138532950
methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate
CID 165494612
methyl 2-butyl-6-chloropyridine-4-carboxylate
CID 174747407
3-N,5-N-dibutyl-1H-pyrazole-3,5-dicarboxamide
CID 71346088
dimethyl 4-hexylpyridazine-3,6-dicarboxylate
CID 592524
5-butylnonan-5-yl-(3-ethoxycarbonyl-1H-pyrazol-5-yl)tin
CID 141081798

Frequently Asked Questions

What is the IUPAC name of methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate (CID 59568452) is methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate is CCCC[Sn](CCCC)(CCCC)c1cc(C(=O)OC)n[nH]1.
What is the InChIKey of methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate?
The InChIKey is CIONFTRDGPQXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N2O2.3C4H9.Sn/c1-9-5(8)4-2-3-6-7-4;3*1-3-4-2;/h2H,1H3,(H,6,7);3*1,3-4H2,2H3;.
What are the key properties of methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate?
methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate has a molecular weight of 415.17 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tributylstannyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 59568452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).