4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one

C18H19FN4O2 — CID 137310162

IUPAC4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc([C@@H](CO)n2cc(-c3cc(=O)[nH]c(C)n3)cn2)c(F)c1
InChIInChI=1S/C18H19FN4O2/c1-3-12-4-5-14(15(19)6-12)17(10-24)23-9-13(8-20-23)16-7-18(25)22-11(2)21-16/h4-9,17,24H,3,10H2,1-2H3,(H,21,22,25)/t17-/m1/s1
InChIKeyWNQQLPJWZGXBNG-QGZVFWFLSA-N
MW342.37 g/mol
LogP2.23
Rot. Bonds5

About 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137310162) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137310162
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc([C@@H](CO)n2cc(-c3cc(=O)[nH]c(C)n3)cn2)c(F)c1
InChIInChI=1S/C18H19FN4O2/c1-3-12-4-5-14(15(19)6-12)17(10-24)23-9-13(8-20-23)16-7-18(25)22-11(2)21-16/h4-9,17,24H,3,10H2,1-2H3,(H,21,22,25)/t17-/m1/s1
InChIKeyWNQQLPJWZGXBNG-QGZVFWFLSA-N
XLogP2.23
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137310162) is 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is CCc1ccc([C@@H](CO)n2cc(-c3cc(=O)[nH]c(C)n3)cn2)c(F)c1.
What is the InChIKey of 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is WNQQLPJWZGXBNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-3-12-4-5-14(15(19)6-12)17(10-24)23-9-13(8-20-23)16-7-18(25)22-11(2)21-16/h4-9,17,24H,3,10H2,1-2H3,(H,21,22,25)/t17-/m1/s1.
What are the key properties of 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 342.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137310162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).