4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline

C17H17N3O2S — CID 170513105

IUPAC4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline
SMILESCS(=O)(=O)Cc1ccc2nc(-c3ccn[nH]3)cc(C3CC3)c2c1
InChIInChI=1S/C17H17N3O2S/c1-23(21,22)10-11-2-5-15-14(8-11)13(12-3-4-12)9-17(19-15)16-6-7-18-20-16/h2,5-9,12H,3-4,10H2,1H3,(H,18,20)
InChIKeyAACOJVYITOOJIH-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.05
Rot. Bonds4

About 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline

4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline (PubChem CID 170513105) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline.

Molecular Properties

Compound Name4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline
PubChem CID170513105
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline
SMILESCS(=O)(=O)Cc1ccc2nc(-c3ccn[nH]3)cc(C3CC3)c2c1
InChIInChI=1S/C17H17N3O2S/c1-23(21,22)10-11-2-5-15-14(8-11)13(12-3-4-12)9-17(19-15)16-6-7-18-20-16/h2,5-9,12H,3-4,10H2,1H3,(H,18,20)
InChIKeyAACOJVYITOOJIH-UHFFFAOYSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline?
The IUPAC name of 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline (CID 170513105) is 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline.
What is the SMILES notation for 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline?
The canonical SMILES for 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline is CS(=O)(=O)Cc1ccc2nc(-c3ccn[nH]3)cc(C3CC3)c2c1.
What is the InChIKey of 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline?
The InChIKey is AACOJVYITOOJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-23(21,22)10-11-2-5-15-14(8-11)13(12-3-4-12)9-17(19-15)16-6-7-18-20-16/h2,5-9,12H,3-4,10H2,1H3,(H,18,20).
What are the key properties of 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline?
4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline has a molecular weight of 327.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-(methylsulfonylmethyl)-2-(1H-pyrazol-5-yl)quinoline is sourced from PubChem (CID 170513105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).