2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one

C18H17F2N5O — CID 66504404

IUPAC2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
SMILESCc1nc(N2CCCC2)ncc1-c1cc(=O)n(-c2cc(F)cc(F)c2)[nH]1
InChIInChI=1S/C18H17F2N5O/c1-11-15(10-21-18(22-11)24-4-2-3-5-24)16-9-17(26)25(23-16)14-7-12(19)6-13(20)8-14/h6-10,23H,2-5H2,1H3
InChIKeyBFGHBTWGNFEBNS-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.81
Rot. Bonds3

About 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one

2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one (PubChem CID 66504404) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
PubChem CID66504404
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
SMILESCc1nc(N2CCCC2)ncc1-c1cc(=O)n(-c2cc(F)cc(F)c2)[nH]1
InChIInChI=1S/C18H17F2N5O/c1-11-15(10-21-18(22-11)24-4-2-3-5-24)16-9-17(26)25(23-16)14-7-12(19)6-13(20)8-14/h6-10,23H,2-5H2,1H3
InChIKeyBFGHBTWGNFEBNS-UHFFFAOYSA-N
XLogP2.81
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one (CID 66504404) is 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one is Cc1nc(N2CCCC2)ncc1-c1cc(=O)n(-c2cc(F)cc(F)c2)[nH]1.
What is the InChIKey of 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one?
The InChIKey is BFGHBTWGNFEBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O/c1-11-15(10-21-18(22-11)24-4-2-3-5-24)16-9-17(26)25(23-16)14-7-12(19)6-13(20)8-14/h6-10,23H,2-5H2,1H3.
What are the key properties of 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one?
2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one has a molecular weight of 357.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 66504404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).