1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone

C15H16F3N5O — CID 75499083

IUPAC1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone
SMILESCn1cc(C(=O)CC2CCCN2c2nccc(C(F)(F)F)n2)cn1
InChIInChI=1S/C15H16F3N5O/c1-22-9-10(8-20-22)12(24)7-11-3-2-6-23(11)14-19-5-4-13(21-14)15(16,17)18/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyKCLRTNSDYPACDF-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.47
Rot. Bonds4

About 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone

1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone (PubChem CID 75499083) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone
PubChem CID75499083
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone
SMILESCn1cc(C(=O)CC2CCCN2c2nccc(C(F)(F)F)n2)cn1
InChIInChI=1S/C15H16F3N5O/c1-22-9-10(8-20-22)12(24)7-11-3-2-6-23(11)14-19-5-4-13(21-14)15(16,17)18/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyKCLRTNSDYPACDF-UHFFFAOYSA-N
XLogP2.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(Difluoromethyl)-1-pyrimidin-2-ylpyrazol-4-yl]-2-methylpropan-1-one
CID 170389350
2-Methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-one
CID 170389352
2-Methyl-1-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pentan-3-one
CID 170389354
2-[2-(1-Methylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 56825114
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75483787
2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 95569650
2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 95569651
2-[(2S)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97340642
2-[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 97340643
1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone
CID 97803016
1-(1-methylpyrazol-4-yl)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone
CID 97803017
1-(1-methylpyrazol-4-yl)-2-[(2S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone
CID 99858873

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone (CID 75499083) is 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone is Cn1cc(C(=O)CC2CCCN2c2nccc(C(F)(F)F)n2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone?
The InChIKey is KCLRTNSDYPACDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-22-9-10(8-20-22)12(24)7-11-3-2-6-23(11)14-19-5-4-13(21-14)15(16,17)18/h4-5,8-9,11H,2-3,6-7H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone?
1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone has a molecular weight of 339.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 75499083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).