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

C21H27F2N3O2 — CID 24794275

IUPAC[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)n[nH]1
InChIInChI=1S/C21H27F2N3O2/c1-14(2)8-17-10-19(25-24-17)20(28)26-7-3-6-21(12-26,13-27)11-15-4-5-16(22)9-18(15)23/h4-5,9-10,14,27H,3,6-8,11-13H2,1-2H3,(H,24,25)
InChIKeyDEUXYPJVDMMKOO-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.34
Rot. Bonds6

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

[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (PubChem CID 24794275) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
PubChem CID24794275
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)n[nH]1
InChIInChI=1S/C21H27F2N3O2/c1-14(2)8-17-10-19(25-24-17)20(28)26-7-3-6-21(12-26,13-27)11-15-4-5-16(22)9-18(15)23/h4-5,9-10,14,27H,3,6-8,11-13H2,1-2H3,(H,24,25)
InChIKeyDEUXYPJVDMMKOO-UHFFFAOYSA-N
XLogP3.34
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.34
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-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (CID 24794275) is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is CC(C)Cc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)n[nH]1.
What is the InChIKey of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is DEUXYPJVDMMKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-14(2)8-17-10-19(25-24-17)20(28)26-7-3-6-21(12-26,13-27)11-15-4-5-16(22)9-18(15)23/h4-5,9-10,14,27H,3,6-8,11-13H2,1-2H3,(H,24,25).
What are the key properties of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 391.46 g/mol, XLogP of 3.34, 6 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-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 24794275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).