[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone

C21H18ClN3O5S — CID 90587815

IUPAC[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H18ClN3O5S/c22-14-2-4-15(5-3-14)31(27,28)16-7-8-25(11-16)21(26)18-10-17(23-24-18)13-1-6-19-20(9-13)30-12-29-19/h1-6,9-10,16H,7-8,11-12H2,(H,23,24)
InChIKeyTXKZCHDVYCIMOT-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.15
Rot. Bonds4

About [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone (PubChem CID 90587815) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
PubChem CID90587815
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H18ClN3O5S/c22-14-2-4-15(5-3-14)31(27,28)16-7-8-25(11-16)21(26)18-10-17(23-24-18)13-1-6-19-20(9-13)30-12-29-19/h1-6,9-10,16H,7-8,11-12H2,(H,23,24)
InChIKeyTXKZCHDVYCIMOT-UHFFFAOYSA-N
XLogP3.15
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 90586790
[4-(benzenesulfonyl)piperidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 71808766
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90594997
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 124611221
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90637026
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99878546
(3-aminopiperidin-1-yl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119377654
1-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-3-methylimidazolidine-2,4-dione
CID 131702064
[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 97417199
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506540
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162005
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538857

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone (CID 90587815) is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone?
The InChIKey is TXKZCHDVYCIMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c22-14-2-4-15(5-3-14)31(27,28)16-7-8-25(11-16)21(26)18-10-17(23-24-18)13-1-6-19-20(9-13)30-12-29-19/h1-6,9-10,16H,7-8,11-12H2,(H,23,24).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone?
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone has a molecular weight of 459.91 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 90587815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).