3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole

C7H12N2OS — CID 130223398

IUPAC3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole
SMILESCC[C@@H](C)Oc1ccn(S)n1
InChIInChI=1S/C7H12N2OS/c1-3-6(2)10-7-4-5-9(11)8-7/h4-6,11H,3H2,1-2H3/t6-/m1/s1
InChIKeyVQCWJWCXNBZKRG-ZCFIWIBFSA-N
MW172.25 g/mol
LogP1.75
Rot. Bonds3

About 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole

3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole (PubChem CID 130223398) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole
PubChem CID130223398
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole
SMILESCC[C@@H](C)Oc1ccn(S)n1
InChIInChI=1S/C7H12N2OS/c1-3-6(2)10-7-4-5-9(11)8-7/h4-6,11H,3H2,1-2H3/t6-/m1/s1
InChIKeyVQCWJWCXNBZKRG-ZCFIWIBFSA-N
XLogP1.75
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 20251205
3-(propan-2-yloxy)-1H-pyrazole
CID 68602893
5-Methoxy-1H-pyrazol-1-amine
CID 20276052
Ethoxy-triazine
CID 23323025
3-Methoxypyrazol-1-amine
CID 86205723
1,3-Dimethoxypyrazole
CID 91414202
1-Fluoro-3-(2-methylpropoxy)pyrazole
CID 121273344
1-iodo-3-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazole
CID 170395496
4-Butoxytriazine
CID 19742567
4-Propoxytriazine
CID 20034771
5-Ethoxy-1-methylpyrazole
CID 20749434
5-butoxy-1H-pyrazole
CID 21543821

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole?
The IUPAC name of 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole (CID 130223398) is 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole.
What is the SMILES notation for 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole?
The canonical SMILES for 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole is CC[C@@H](C)Oc1ccn(S)n1.
What is the InChIKey of 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole?
The InChIKey is VQCWJWCXNBZKRG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-3-6(2)10-7-4-5-9(11)8-7/h4-6,11H,3H2,1-2H3/t6-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole?
3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole has a molecular weight of 172.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]oxy-1-sulfanylpyrazole is sourced from PubChem (CID 130223398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).