oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate

C9H11ClN2O5S — CID 102608546

IUPACoxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
SMILESCCc1[nH]nc(C(=O)OC2COC2)c1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClN2O5S/c1-2-6-8(18(10,14)15)7(12-11-6)9(13)17-5-3-16-4-5/h5H,2-4H2,1H3,(H,11,12)
InChIKeyNVYJORZXCQLDCD-UHFFFAOYSA-N
MW294.72 g/mol
LogP0.46
Rot. Bonds4

About oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate

oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate (PubChem CID 102608546) has the molecular formula C9H11ClN2O5S and a molecular weight of 294.72 g/mol. Its IUPAC name is oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
PubChem CID102608546
Molecular FormulaC9H11ClN2O5S
Molecular Weight294.72 g/mol
Exact Mass294.01
IUPAC Nameoxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
SMILESCCc1[nH]nc(C(=O)OC2COC2)c1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClN2O5S/c1-2-6-8(18(10,14)15)7(12-11-6)9(13)17-5-3-16-4-5/h5H,2-4H2,1H3,(H,11,12)
InChIKeyNVYJORZXCQLDCD-UHFFFAOYSA-N
XLogP0.46
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
The IUPAC name of oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate (CID 102608546) is oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate is CCc1[nH]nc(C(=O)OC2COC2)c1S(=O)(=O)Cl.
What is the InChIKey of oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
The InChIKey is NVYJORZXCQLDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O5S/c1-2-6-8(18(10,14)15)7(12-11-6)9(13)17-5-3-16-4-5/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate?
oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate has a molecular weight of 294.72 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 102608546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).