5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one

C21H21FN4O — CID 90929316

IUPAC5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(NC(c3cn[nH]c3)c3ccccc3F)ccc2C1=O
InChIInChI=1S/C21H21FN4O/c1-2-9-26-13-14-10-16(7-8-17(14)21(26)27)25-20(15-11-23-24-12-15)18-5-3-4-6-19(18)22/h3-8,10-12,20,25H,2,9,13H2,1H3,(H,23,24)
InChIKeyKENANXPQKJDVOD-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.12
Rot. Bonds6

About 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one

5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one (PubChem CID 90929316) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one
PubChem CID90929316
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(NC(c3cn[nH]c3)c3ccccc3F)ccc2C1=O
InChIInChI=1S/C21H21FN4O/c1-2-9-26-13-14-10-16(7-8-17(14)21(26)27)25-20(15-11-23-24-12-15)18-5-3-4-6-19(18)22/h3-8,10-12,20,25H,2,9,13H2,1H3,(H,23,24)
InChIKeyKENANXPQKJDVOD-UHFFFAOYSA-N
XLogP4.12
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[(2-chlorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2,3-dihydroinden-1-one
CID 91510184
1-(2-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]propan-1-amine
CID 103949479
2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one
CID 53477130
2-butyl-5-[[(2-methylmorpholin-4-yl)-pyridin-3-ylmethyl]amino]-3H-isoindol-1-one
CID 123218269
2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one
CID 67434332
2-butyl-5-[(5-morpholin-4-yl-3-pyridinyl)amino]-3H-isoindol-1-one
CID 53385596
2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68722195
3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
CID 91535030
N-[(2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 55181521
2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
CID 158268472
2-nonyl-3H-isoindol-1-one
CID 132543397
2-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 23158211

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one?
The IUPAC name of 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one (CID 90929316) is 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one is CCCN1Cc2cc(NC(c3cn[nH]c3)c3ccccc3F)ccc2C1=O.
What is the InChIKey of 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one?
The InChIKey is KENANXPQKJDVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-2-9-26-13-14-10-16(7-8-17(14)21(26)27)25-20(15-11-23-24-12-15)18-5-3-4-6-19(18)22/h3-8,10-12,20,25H,2,9,13H2,1H3,(H,23,24).
What are the key properties of 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one?
5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one has a molecular weight of 364.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 90929316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).