4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine

C19H23ClFN3O2S — CID 86582812

IUPAC4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1[nH]nc(C2CC2)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C19H23ClFN3O2S/c1-12-19(18(23-22-12)15-3-4-15)27(25,26)24-8-6-13(7-9-24)10-14-2-5-16(20)17(21)11-14/h2,5,11,13,15H,3-4,6-10H2,1H3,(H,22,23)
InChIKeyAYMIBMGURKMJHT-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.03
Rot. Bonds5

About 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine

4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 86582812) has the molecular formula C19H23ClFN3O2S and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID86582812
Molecular FormulaC19H23ClFN3O2S
Molecular Weight411.93 g/mol
Exact Mass411.12
IUPAC Name4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1[nH]nc(C2CC2)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C19H23ClFN3O2S/c1-12-19(18(23-22-12)15-3-4-15)27(25,26)24-8-6-13(7-9-24)10-14-2-5-16(20)17(21)11-14/h2,5,11,13,15H,3-4,6-10H2,1H3,(H,22,23)
InChIKeyAYMIBMGURKMJHT-UHFFFAOYSA-N
XLogP4.03
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 86582812) is 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine is Cc1[nH]nc(C2CC2)c1S(=O)(=O)N1CCC(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is AYMIBMGURKMJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O2S/c1-12-19(18(23-22-12)15-3-4-15)27(25,26)24-8-6-13(7-9-24)10-14-2-5-16(20)17(21)11-14/h2,5,11,13,15H,3-4,6-10H2,1H3,(H,22,23).
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 411.93 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methyl]-1-[(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 86582812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).