[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone

C17H21N3O4S — CID 90587040

IUPAC[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n(C)n2)c1
InChIInChI=1S/C17H21N3O4S/c1-19-16(17(21)20-8-7-14(11-20)25(3,22)23)10-15(18-19)12-5-4-6-13(9-12)24-2/h4-6,9-10,14H,7-8,11H2,1-3H3
InChIKeyPYBPKMJZUYEQRN-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.35
Rot. Bonds4

About [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone (PubChem CID 90587040) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
PubChem CID90587040
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n(C)n2)c1
InChIInChI=1S/C17H21N3O4S/c1-19-16(17(21)20-8-7-14(11-20)25(3,22)23)10-15(18-19)12-5-4-6-13(9-12)24-2/h4-6,9-10,14H,7-8,11H2,1-3H3
InChIKeyPYBPKMJZUYEQRN-UHFFFAOYSA-N
XLogP1.35
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The IUPAC name of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone (CID 90587040) is [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone is COc1cccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n(C)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The InChIKey is PYBPKMJZUYEQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-19-16(17(21)20-8-7-14(11-20)25(3,22)23)10-15(18-19)12-5-4-6-13(9-12)24-2/h4-6,9-10,14H,7-8,11H2,1-3H3.
What are the key properties of [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone has a molecular weight of 363.44 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 90587040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).