5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

C13H14F3N5O2 — CID 137128036

IUPAC5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCc1cc(=O)[nH]c(-n2ncc(C(=O)NCCC(F)(F)F)c2C)n1
InChIInChI=1S/C13H14F3N5O2/c1-7-5-10(22)20-12(19-7)21-8(2)9(6-18-21)11(23)17-4-3-13(14,15)16/h5-6H,3-4H2,1-2H3,(H,17,23)(H,19,20,22)
InChIKeySQCXWYKNQKYKGS-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.25
Rot. Bonds4

About 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (PubChem CID 137128036) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
PubChem CID137128036
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCc1cc(=O)[nH]c(-n2ncc(C(=O)NCCC(F)(F)F)c2C)n1
InChIInChI=1S/C13H14F3N5O2/c1-7-5-10(22)20-12(19-7)21-8(2)9(6-18-21)11(23)17-4-3-13(14,15)16/h5-6H,3-4H2,1-2H3,(H,17,23)(H,19,20,22)
InChIKeySQCXWYKNQKYKGS-UHFFFAOYSA-N
XLogP1.25
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (CID 137128036) is 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is Cc1cc(=O)[nH]c(-n2ncc(C(=O)NCCC(F)(F)F)c2C)n1.
What is the InChIKey of 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The InChIKey is SQCXWYKNQKYKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-7-5-10(22)20-12(19-7)21-8(2)9(6-18-21)11(23)17-4-3-13(14,15)16/h5-6H,3-4H2,1-2H3,(H,17,23)(H,19,20,22).
What are the key properties of 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide has a molecular weight of 329.28 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 137128036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).