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

C20H25F2N3O2 — CID 24817847

IUPAC[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1C
InChIInChI=1S/C20H25F2N3O2/c1-3-17-13(2)18(24-23-17)19(27)25-8-4-7-20(11-25,12-26)10-14-5-6-15(21)9-16(14)22/h5-6,9,26H,3-4,7-8,10-12H2,1-2H3,(H,23,24)
InChIKeyURPPTEFPNOTYEE-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.02
Rot. Bonds5

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

[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 24817847) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
PubChem CID24817847
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1C
InChIInChI=1S/C20H25F2N3O2/c1-3-17-13(2)18(24-23-17)19(27)25-8-4-7-20(11-25,12-26)10-14-5-6-15(21)9-16(14)22/h5-6,9,26H,3-4,7-8,10-12H2,1-2H3,(H,23,24)
InChIKeyURPPTEFPNOTYEE-UHFFFAOYSA-N
XLogP3.02
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone (CID 24817847) is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone is CCc1[nH]nc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1C.
What is the InChIKey of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is URPPTEFPNOTYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2/c1-3-17-13(2)18(24-23-17)19(27)25-8-4-7-20(11-25,12-26)10-14-5-6-15(21)9-16(14)22/h5-6,9,26H,3-4,7-8,10-12H2,1-2H3,(H,23,24).
What are the key properties of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 377.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 24817847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).