2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one

C15H17F2N5O2 — CID 137206838

IUPAC2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C2(C)CCCN2C(=O)c2ccn(C(F)F)n2)n1
InChIInChI=1S/C15H17F2N5O2/c1-9-8-11(23)19-13(18-9)15(2)5-3-6-21(15)12(24)10-4-7-22(20-10)14(16)17/h4,7-8,14H,3,5-6H2,1-2H3,(H,18,19,23)
InChIKeyGITAIYBXRFNYJE-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.82
Rot. Bonds3

About 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one

2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137206838) has the molecular formula C15H17F2N5O2 and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137206838
Molecular FormulaC15H17F2N5O2
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC Name2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C2(C)CCCN2C(=O)c2ccn(C(F)F)n2)n1
InChIInChI=1S/C15H17F2N5O2/c1-9-8-11(23)19-13(18-9)15(2)5-3-6-21(15)12(24)10-4-7-22(20-10)14(16)17/h4,7-8,14H,3,5-6H2,1-2H3,(H,18,19,23)
InChIKeyGITAIYBXRFNYJE-UHFFFAOYSA-N
XLogP1.82
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one (CID 137206838) is 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(C2(C)CCCN2C(=O)c2ccn(C(F)F)n2)n1.
What is the InChIKey of 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is GITAIYBXRFNYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O2/c1-9-8-11(23)19-13(18-9)15(2)5-3-6-21(15)12(24)10-4-7-22(20-10)14(16)17/h4,7-8,14H,3,5-6H2,1-2H3,(H,18,19,23).
What are the key properties of 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one?
2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 337.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137206838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).