(1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride

C7H7ClN2O2S — CID 84786429

IUPAC(1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride
SMILESC#CCn1cc(CS(=O)(=O)Cl)cn1
InChIInChI=1S/C7H7ClN2O2S/c1-2-3-10-5-7(4-9-10)6-13(8,11)12/h1,4-5H,3,6H2
InChIKeySOCOULXTCVXWQV-UHFFFAOYSA-N
MW218.66 g/mol
LogP0.58
Rot. Bonds3

About (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride

(1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride (PubChem CID 84786429) has the molecular formula C7H7ClN2O2S and a molecular weight of 218.66 g/mol. Its IUPAC name is (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride
PubChem CID84786429
Molecular FormulaC7H7ClN2O2S
Molecular Weight218.66 g/mol
Exact Mass217.99
IUPAC Name(1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride
SMILESC#CCn1cc(CS(=O)(=O)Cl)cn1
InChIInChI=1S/C7H7ClN2O2S/c1-2-3-10-5-7(4-9-10)6-13(8,11)12/h1,4-5H,3,6H2
InChIKeySOCOULXTCVXWQV-UHFFFAOYSA-N
XLogP0.58
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride?
The IUPAC name of (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride (CID 84786429) is (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride.
What is the SMILES notation for (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride?
The canonical SMILES for (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride is C#CCn1cc(CS(=O)(=O)Cl)cn1.
What is the InChIKey of (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride?
The InChIKey is SOCOULXTCVXWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2S/c1-2-3-10-5-7(4-9-10)6-13(8,11)12/h1,4-5H,3,6H2.
What are the key properties of (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride?
(1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride has a molecular weight of 218.66 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-ynylpyrazol-4-yl)methanesulfonyl chloride is sourced from PubChem (CID 84786429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).