2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one

C18H17ClFN5O — CID 66504416

IUPAC2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
SMILESCc1nc(N2CCCC2)ncc1-c1cc(=O)n(-c2ccc(Cl)cc2F)[nH]1
InChIInChI=1S/C18H17ClFN5O/c1-11-13(10-21-18(22-11)24-6-2-3-7-24)15-9-17(26)25(23-15)16-5-4-12(19)8-14(16)20/h4-5,8-10,23H,2-3,6-7H2,1H3
InChIKeyGJVYUEBEJWSMPM-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.32
Rot. Bonds3

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

2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one (PubChem CID 66504416) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
PubChem CID66504416
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
SMILESCc1nc(N2CCCC2)ncc1-c1cc(=O)n(-c2ccc(Cl)cc2F)[nH]1
InChIInChI=1S/C18H17ClFN5O/c1-11-13(10-21-18(22-11)24-6-2-3-7-24)15-9-17(26)25(23-15)16-5-4-12(19)8-14(16)20/h4-5,8-10,23H,2-3,6-7H2,1H3
InChIKeyGJVYUEBEJWSMPM-UHFFFAOYSA-N
XLogP3.32
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one (CID 66504416) is 2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one is Cc1nc(N2CCCC2)ncc1-c1cc(=O)n(-c2ccc(Cl)cc2F)[nH]1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one?
The InChIKey is GJVYUEBEJWSMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-11-13(10-21-18(22-11)24-6-2-3-7-24)15-9-17(26)25(23-15)16-5-4-12(19)8-14(16)20/h4-5,8-10,23H,2-3,6-7H2,1H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one?
2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one has a molecular weight of 373.82 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 66504416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).