[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C21H24FN5O3S — CID 56533740

IUPAC[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)CC1
InChIInChI=1S/C21H24FN5O3S/c1-31(29,30)15-14-24-10-12-26(13-11-24)21(28)17-16-23-27(19-7-3-2-6-18(19)22)20(17)25-8-4-5-9-25/h2-9,16H,10-15H2,1H3
InChIKeyCETZVODYKDQQFH-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.60
Rot. Bonds6

About [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 56533740) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID56533740
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)CC1
InChIInChI=1S/C21H24FN5O3S/c1-31(29,30)15-14-24-10-12-26(13-11-24)21(28)17-16-23-27(19-7-3-2-6-18(19)22)20(17)25-8-4-5-9-25/h2-9,16H,10-15H2,1H3
InChIKeyCETZVODYKDQQFH-UHFFFAOYSA-N
XLogP1.60
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 56533740) is [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CS(=O)(=O)CCN1CCN(C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)CC1.
What is the InChIKey of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is CETZVODYKDQQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-31(29,30)15-14-24-10-12-26(13-11-24)21(28)17-16-23-27(19-7-3-2-6-18(19)22)20(17)25-8-4-5-9-25/h2-9,16H,10-15H2,1H3.
What are the key properties of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 445.52 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56533740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).