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

C18H19FN4O — CID 137310105

IUPAC4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc([C@H](C)n2cc(-c3cc(=O)[nH]c(C)n3)cn2)c(F)c1
InChIInChI=1S/C18H19FN4O/c1-4-13-5-6-15(16(19)7-13)11(2)23-10-14(9-20-23)17-8-18(24)22-12(3)21-17/h5-11H,4H2,1-3H3,(H,21,22,24)/t11-/m0/s1
InChIKeyBTSSVTQARVAMLM-NSHDSACASA-N
MW326.38 g/mol
LogP3.25
Rot. Bonds4

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

4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137310105) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137310105
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc([C@H](C)n2cc(-c3cc(=O)[nH]c(C)n3)cn2)c(F)c1
InChIInChI=1S/C18H19FN4O/c1-4-13-5-6-15(16(19)7-13)11(2)23-10-14(9-20-23)17-8-18(24)22-12(3)21-17/h5-11H,4H2,1-3H3,(H,21,22,24)/t11-/m0/s1
InChIKeyBTSSVTQARVAMLM-NSHDSACASA-N
XLogP3.25
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(1-methylpyrazol-3-yl)-6-oxo-N-(2-phenylpropan-2-yl)-1H-pyrimidine-5-carboxamide
CID 44231438
N-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231792
N-[(1R)-1-(4-fluorophenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231793
3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 135520024
N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 68191414
2-(1-Heptylpyrazol-3-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 89599416
N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide
CID 90429563
US10829487, Example I-172
CID 138751149
US9763922, Example 22
CID 138805945
US9763922, Example 26
CID 138805947
(13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one
CID 166632217
6-(2,6-Difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 57432940

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137310105) is 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is CCc1ccc([C@H](C)n2cc(-c3cc(=O)[nH]c(C)n3)cn2)c(F)c1.
What is the InChIKey of 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is BTSSVTQARVAMLM-NSHDSACASA-N. The full InChI is InChI=1S/C18H19FN4O/c1-4-13-5-6-15(16(19)7-13)11(2)23-10-14(9-20-23)17-8-18(24)22-12(3)21-17/h5-11H,4H2,1-3H3,(H,21,22,24)/t11-/m0/s1.
What are the key properties of 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 326.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137310105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).