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

C10H13ClN2O5S — CID 102608587

IUPACoxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1[nH]nc(C(=O)OC2COC2)c1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClN2O5S/c1-2-3-7-9(19(11,15)16)8(13-12-7)10(14)18-6-4-17-5-6/h6H,2-5H2,1H3,(H,12,13)
InChIKeySQHHERSRKJQBOX-UHFFFAOYSA-N
MW308.74 g/mol
LogP0.85
Rot. Bonds5

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

oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 102608587) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate
PubChem CID102608587
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC Nameoxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1[nH]nc(C(=O)OC2COC2)c1S(=O)(=O)Cl
InChIInChI=1S/C10H13ClN2O5S/c1-2-3-7-9(19(11,15)16)8(13-12-7)10(14)18-6-4-17-5-6/h6H,2-5H2,1H3,(H,12,13)
InChIKeySQHHERSRKJQBOX-UHFFFAOYSA-N
XLogP0.85
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 50.85
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-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate (CID 102608587) is oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate is CCCc1[nH]nc(C(=O)OC2COC2)c1S(=O)(=O)Cl.
What is the InChIKey of oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is SQHHERSRKJQBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-2-3-7-9(19(11,15)16)8(13-12-7)10(14)18-6-4-17-5-6/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate?
oxetan-3-yl 4-chlorosulfonyl-5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 308.74 g/mol, XLogP of 0.85, 5 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-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 102608587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).