methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate

C7H12N2O3S — CID 138532366

IUPACmethyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate
SMILESCOS(=O)c1ccn(C[C@@H](C)O)n1
InChIInChI=1S/C7H12N2O3S/c1-6(10)5-9-4-3-7(8-9)13(11)12-2/h3-4,6,10H,5H2,1-2H3/t6-,13?/m1/s1
InChIKeyRDVJNLSFLUNJQH-JNKNCIAKSA-N
MW204.25 g/mol
LogP-0.07
Rot. Bonds4

About methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate

methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate (PubChem CID 138532366) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate.

Molecular Properties

Compound Namemethyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate
PubChem CID138532366
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Namemethyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate
SMILESCOS(=O)c1ccn(C[C@@H](C)O)n1
InChIInChI=1S/C7H12N2O3S/c1-6(10)5-9-4-3-7(8-9)13(11)12-2/h3-4,6,10H,5H2,1-2H3/t6-,13?/m1/s1
InChIKeyRDVJNLSFLUNJQH-JNKNCIAKSA-N
XLogP-0.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 142588003
CID 146570976
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CID 146570977
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CID 154662132
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CID 167370942
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CID 104773006
CID 104773006
CID 104773079
CID 104773079
CID 113964816
CID 113964816

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate?
The IUPAC name of methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate (CID 138532366) is methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate.
What is the SMILES notation for methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate?
The canonical SMILES for methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate is COS(=O)c1ccn(C[C@@H](C)O)n1.
What is the InChIKey of methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate?
The InChIKey is RDVJNLSFLUNJQH-JNKNCIAKSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-6(10)5-9-4-3-7(8-9)13(11)12-2/h3-4,6,10H,5H2,1-2H3/t6-,13?/m1/s1.
What are the key properties of methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate?
methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate has a molecular weight of 204.25 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-2-hydroxypropyl]pyrazole-3-sulfinate is sourced from PubChem (CID 138532366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).