(5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone

C16H16N2O2S — CID 66747730

IUPAC(5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone
SMILESC=CCS(=O)c1cccc(C(=O)c2cn[nH]c2C2CC2)c1
InChIInChI=1S/C16H16N2O2S/c1-2-8-21(20)13-5-3-4-12(9-13)16(19)14-10-17-18-15(14)11-6-7-11/h2-5,9-11H,1,6-8H2,(H,17,18)
InChIKeyIZRYGIOXXLZQNC-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.81
Rot. Bonds6

About (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone

(5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone (PubChem CID 66747730) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone
PubChem CID66747730
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name(5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone
SMILESC=CCS(=O)c1cccc(C(=O)c2cn[nH]c2C2CC2)c1
InChIInChI=1S/C16H16N2O2S/c1-2-8-21(20)13-5-3-4-12(9-13)16(19)14-10-17-18-15(14)11-6-7-11/h2-5,9-11H,1,6-8H2,(H,17,18)
InChIKeyIZRYGIOXXLZQNC-UHFFFAOYSA-N
XLogP2.81
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone?
The IUPAC name of (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone (CID 66747730) is (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone.
What is the SMILES notation for (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone?
The canonical SMILES for (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone is C=CCS(=O)c1cccc(C(=O)c2cn[nH]c2C2CC2)c1.
What is the InChIKey of (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone?
The InChIKey is IZRYGIOXXLZQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-2-8-21(20)13-5-3-4-12(9-13)16(19)14-10-17-18-15(14)11-6-7-11/h2-5,9-11H,1,6-8H2,(H,17,18).
What are the key properties of (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone?
(5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone has a molecular weight of 300.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-pyrazol-4-yl)-(3-prop-2-enylsulfinylphenyl)methanone is sourced from PubChem (CID 66747730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).