[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

C19H22ClFN4O3S — CID 118483497

IUPAC[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)c2C1
InChIInChI=1S/C19H22ClFN4O3S/c1-29(27,28)25-10-7-16-14(11-25)18(23-22-16)19(26)24-8-5-12(6-9-24)13-3-2-4-15(21)17(13)20/h2-4,12H,5-11H2,1H3,(H,22,23)
InChIKeyPBSYODFPTYEGSS-UHFFFAOYSA-N
MW440.93 g/mol
LogP2.54
Rot. Bonds3

About [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (PubChem CID 118483497) has the molecular formula C19H22ClFN4O3S and a molecular weight of 440.93 g/mol. Its IUPAC name is [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
PubChem CID118483497
Molecular FormulaC19H22ClFN4O3S
Molecular Weight440.93 g/mol
Exact Mass440.11
IUPAC Name[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)c2C1
InChIInChI=1S/C19H22ClFN4O3S/c1-29(27,28)25-10-7-16-14(11-25)18(23-22-16)19(26)24-8-5-12(6-9-24)13-3-2-4-15(21)17(13)20/h2-4,12H,5-11H2,1H3,(H,22,23)
InChIKeyPBSYODFPTYEGSS-UHFFFAOYSA-N
XLogP2.54
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The IUPAC name of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (CID 118483497) is [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.
What is the SMILES notation for [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The canonical SMILES for [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)c2C1.
What is the InChIKey of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The InChIKey is PBSYODFPTYEGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O3S/c1-29(27,28)25-10-7-16-14(11-25)18(23-22-16)19(26)24-8-5-12(6-9-24)13-3-2-4-15(21)17(13)20/h2-4,12H,5-11H2,1H3,(H,22,23).
What are the key properties of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone has a molecular weight of 440.93 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is sourced from PubChem (CID 118483497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).