4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one

C19H26FN3O2 — CID 69107057

IUPAC4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
SMILESCOc1ccc(C(c2c(C)n(C(C)C)[nH]c2=O)N2CCCC2)c(F)c1
InChIInChI=1S/C19H26FN3O2/c1-12(2)23-13(3)17(19(24)21-23)18(22-9-5-6-10-22)15-8-7-14(25-4)11-16(15)20/h7-8,11-12,18H,5-6,9-10H2,1-4H3,(H,21,24)
InChIKeyBIXSWDSTARVMGG-UHFFFAOYSA-N
MW347.43 g/mol
LogP3.40
Rot. Bonds5

About 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one

4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one (PubChem CID 69107057) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
PubChem CID69107057
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
SMILESCOc1ccc(C(c2c(C)n(C(C)C)[nH]c2=O)N2CCCC2)c(F)c1
InChIInChI=1S/C19H26FN3O2/c1-12(2)23-13(3)17(19(24)21-23)18(22-9-5-6-10-22)15-8-7-14(25-4)11-16(15)20/h7-8,11-12,18H,5-6,9-10H2,1-4H3,(H,21,24)
InChIKeyBIXSWDSTARVMGG-UHFFFAOYSA-N
XLogP3.40
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutyl-4-[(2-fluoro-4-methoxyphenyl)-hydroxymethyl]-3-methyl-1H-pyrazol-5-one
CID 71220882
6-methoxy-1-propan-2-yl-2H-indazol-3-one
CID 105458890
4-[(4-ethoxy-2-fluorophenyl)methyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one
CID 69287129
1-[(R)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286633
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
CID 5106734
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171178614
5-methoxy-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974711
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286637
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 62993210
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)butyl]piperazine
CID 171168534

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one (CID 69107057) is 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one is COc1ccc(C(c2c(C)n(C(C)C)[nH]c2=O)N2CCCC2)c(F)c1.
What is the InChIKey of 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
The InChIKey is BIXSWDSTARVMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-12(2)23-13(3)17(19(24)21-23)18(22-9-5-6-10-22)15-8-7-14(25-4)11-16(15)20/h7-8,11-12,18H,5-6,9-10H2,1-4H3,(H,21,24).
What are the key properties of 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one?
4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one has a molecular weight of 347.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-3-methyl-2-propan-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 69107057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).