2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

C20H21FN4O2 — CID 161279997

IUPAC2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Cc3ccccc3F)c2C)n1
InChIInChI=1S/C20H21FN4O2/c1-12-10-19(27)23-20(22-12)25-14(3)17(13(2)24-25)9-8-16(26)11-15-6-4-5-7-18(15)21/h4-7,10H,8-9,11H2,1-3H3,(H,22,23,27)
InChIKeyVEYMJCAQEFCVND-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.76
Rot. Bonds6

About 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 161279997) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID161279997
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Cc3ccccc3F)c2C)n1
InChIInChI=1S/C20H21FN4O2/c1-12-10-19(27)23-20(22-12)25-14(3)17(13(2)24-25)9-8-16(26)11-15-6-4-5-7-18(15)21/h4-7,10H,8-9,11H2,1-3H3,(H,22,23,27)
InChIKeyVEYMJCAQEFCVND-UHFFFAOYSA-N
XLogP2.76
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 161279997) is 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Cc3ccccc3F)c2C)n1.
What is the InChIKey of 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VEYMJCAQEFCVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12-10-19(27)23-20(22-12)25-14(3)17(13(2)24-25)9-8-16(26)11-15-6-4-5-7-18(15)21/h4-7,10H,8-9,11H2,1-3H3,(H,22,23,27).
What are the key properties of 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 368.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 161279997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).