[3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

C12H16F3N3O2 — CID 110902999

IUPAC[3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCC(CO)C2)c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-17-6-9(10(16-17)12(13,14)15)11(20)18-4-2-3-8(5-18)7-19/h6,8,19H,2-5,7H2,1H3
InChIKeyRBWCPVRFKCKRKH-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.28
Rot. Bonds2

About [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

[3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 110902999) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID110902999
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name[3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCC(CO)C2)c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-17-6-9(10(16-17)12(13,14)15)11(20)18-4-2-3-8(5-18)7-19/h6,8,19H,2-5,7H2,1H3
InChIKeyRBWCPVRFKCKRKH-UHFFFAOYSA-N
XLogP1.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (CID 110902999) is [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCCC(CO)C2)c(C(F)(F)F)n1.
What is the InChIKey of [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is RBWCPVRFKCKRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-17-6-9(10(16-17)12(13,14)15)11(20)18-4-2-3-8(5-18)7-19/h6,8,19H,2-5,7H2,1H3.
What are the key properties of [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
[3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 291.27 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 110902999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).