2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one

C19H20ClFN6O — CID 66504297

IUPAC2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)n(-c2ccc(Cl)cc2F)[nH]1
InChIInChI=1S/C19H20ClFN6O/c1-12-14(11-22-19(23-12)26-7-5-25(2)6-8-26)16-10-18(28)27(24-16)17-4-3-13(20)9-15(17)21/h3-4,9-11,24H,5-8H2,1-2H3
InChIKeyBGGJGDREAWXSBL-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.48
Rot. Bonds3

About 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one

2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one (PubChem CID 66504297) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one
PubChem CID66504297
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)n(-c2ccc(Cl)cc2F)[nH]1
InChIInChI=1S/C19H20ClFN6O/c1-12-14(11-22-19(23-12)26-7-5-25(2)6-8-26)16-10-18(28)27(24-16)17-4-3-13(20)9-15(17)21/h3-4,9-11,24H,5-8H2,1-2H3
InChIKeyBGGJGDREAWXSBL-UHFFFAOYSA-N
XLogP2.48
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one (CID 66504297) is 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one is Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)n(-c2ccc(Cl)cc2F)[nH]1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one?
The InChIKey is BGGJGDREAWXSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O/c1-12-14(11-22-19(23-12)26-7-5-25(2)6-8-26)16-10-18(28)27(24-16)17-4-3-13(20)9-15(17)21/h3-4,9-11,24H,5-8H2,1-2H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one?
2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one has a molecular weight of 402.86 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 66504297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).