[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

C19H16ClN3O3S — CID 90594997

IUPAC[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H16ClN3O3S/c20-14-6-8-15(9-7-14)27(25,26)16-11-23(12-16)19(24)18-10-17(21-22-18)13-4-2-1-3-5-13/h1-10,16H,11-12H2,(H,21,22)
InChIKeyNRAFTMYRQUAOOI-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.03
Rot. Bonds4

About [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 90594997) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID90594997
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H16ClN3O3S/c20-14-6-8-15(9-7-14)27(25,26)16-11-23(12-16)19(24)18-10-17(21-22-18)13-4-2-1-3-5-13/h1-10,16H,11-12H2,(H,21,22)
InChIKeyNRAFTMYRQUAOOI-UHFFFAOYSA-N
XLogP3.03
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 90587815
(3-amino-5-hydroxypiperidin-1-yl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 167820660
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 166214851
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 90586790
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
(3-aminopiperidin-1-yl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119377654
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
CID 154743582
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 124611221
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
(3S,4S)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949192
[4-(benzenesulfonyl)piperidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 71808766

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 90594997) is [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is NRAFTMYRQUAOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-14-6-8-15(9-7-14)27(25,26)16-11-23(12-16)19(24)18-10-17(21-22-18)13-4-2-1-3-5-13/h1-10,16H,11-12H2,(H,21,22).
What are the key properties of [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 401.88 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 90594997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).