2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate

C11H11N2O3S- — CID 123554884

IUPAC2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate
SMILESO=C(Cc1ccccc1)N1CCC(S(=O)[O-])=N1
InChIInChI=1S/C11H12N2O3S/c14-11(8-9-4-2-1-3-5-9)13-7-6-10(12-13)17(15)16/h1-5H,6-8H2,(H,15,16)/p-1
InChIKeyAOJAZCVBAGHQLC-UHFFFAOYSA-M
MW251.29 g/mol
LogP0.65
Rot. Bonds2

About 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate

2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate (PubChem CID 123554884) has the molecular formula C11H11N2O3S- and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate.

Molecular Properties

Compound Name2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate
PubChem CID123554884
Molecular FormulaC11H11N2O3S-
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate
SMILESO=C(Cc1ccccc1)N1CCC(S(=O)[O-])=N1
InChIInChI=1S/C11H12N2O3S/c14-11(8-9-4-2-1-3-5-9)13-7-6-10(12-13)17(15)16/h1-5H,6-8H2,(H,15,16)/p-1
InChIKeyAOJAZCVBAGHQLC-UHFFFAOYSA-M
XLogP0.65
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 86097008
4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile
CID 66866214
1-[5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 66866499
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263
lithium 2-phenylacetate
CID 19205773
1-(2-phenylacetyl)pyrrolidin-2-one
CID 13011419
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
3-amino-1-[4-(2-phenylacetyl)piperazin-1-yl]butan-1-one
CID 119708809

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate?
The IUPAC name of 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate (CID 123554884) is 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate.
What is the SMILES notation for 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate?
The canonical SMILES for 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate is O=C(Cc1ccccc1)N1CCC(S(=O)[O-])=N1.
What is the InChIKey of 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate?
The InChIKey is AOJAZCVBAGHQLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2O3S/c14-11(8-9-4-2-1-3-5-9)13-7-6-10(12-13)17(15)16/h1-5H,6-8H2,(H,15,16)/p-1.
What are the key properties of 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate?
2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate has a molecular weight of 251.29 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylacetyl)-3,4-dihydropyrazole-5-sulfinate is sourced from PubChem (CID 123554884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).