[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone

C20H25F2N3O — CID 56866487

IUPAC[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
SMILESCCCc1[nH]ncc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H25F2N3O/c1-2-4-19-16(12-23-24-19)20(26)25-10-3-5-15(13-25)7-6-14-8-9-17(21)18(22)11-14/h8-9,11-12,15H,2-7,10,13H2,1H3,(H,23,24)
InChIKeyGJKBUMOEJNDHGF-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.13
Rot. Bonds6

About [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone

[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone (PubChem CID 56866487) has the molecular formula C20H25F2N3O and a molecular weight of 361.44 g/mol. Its IUPAC name is [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
PubChem CID56866487
Molecular FormulaC20H25F2N3O
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
SMILESCCCc1[nH]ncc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H25F2N3O/c1-2-4-19-16(12-23-24-19)20(26)25-10-3-5-15(13-25)7-6-14-8-9-17(21)18(22)11-14/h8-9,11-12,15H,2-7,10,13H2,1H3,(H,23,24)
InChIKeyGJKBUMOEJNDHGF-UHFFFAOYSA-N
XLogP4.13
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone (CID 56866487) is [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone is CCCc1[nH]ncc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone?
The InChIKey is GJKBUMOEJNDHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O/c1-2-4-19-16(12-23-24-19)20(26)25-10-3-5-15(13-25)7-6-14-8-9-17(21)18(22)11-14/h8-9,11-12,15H,2-7,10,13H2,1H3,(H,23,24).
What are the key properties of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone?
[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone has a molecular weight of 361.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 56866487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).