oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate

C12H17ClN2O5S — CID 65373946

IUPACoxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCC(C)c1[nH]nc(C(=O)OCC2CCOC2)c1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClN2O5S/c1-7(2)9-11(21(13,17)18)10(15-14-9)12(16)20-6-8-3-4-19-5-8/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyBGYHKAFPLIEEPM-UHFFFAOYSA-N
MW336.80 g/mol
LogP1.65
Rot. Bonds5

About oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate

oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate (PubChem CID 65373946) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
PubChem CID65373946
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Nameoxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCC(C)c1[nH]nc(C(=O)OCC2CCOC2)c1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClN2O5S/c1-7(2)9-11(21(13,17)18)10(15-14-9)12(16)20-6-8-3-4-19-5-8/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyBGYHKAFPLIEEPM-UHFFFAOYSA-N
XLogP1.65
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65373370
oxolan-3-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 62046470
3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65372701
oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 65375489
oxolan-3-ylmethyl 3-chlorosulfonyl-4-methoxybenzoate
CID 65373557
oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65374139
oxolan-3-ylmethyl 3-amino-1H-pyrazole-5-carboxylate
CID 64526057
oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
CID 107100831
oxolan-3-ylmethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65375100
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 65373752
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65395941

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The IUPAC name of oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate (CID 65373946) is oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The canonical SMILES for oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate is CC(C)c1[nH]nc(C(=O)OCC2CCOC2)c1S(=O)(=O)Cl.
What is the InChIKey of oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The InChIKey is BGYHKAFPLIEEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-7(2)9-11(21(13,17)18)10(15-14-9)12(16)20-6-8-3-4-19-5-8/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate?
oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate has a molecular weight of 336.80 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 65373946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).