3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one

C20H16FN5O — CID 162784463

IUPAC3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
SMILES[C-]#[N+]c1cc(CC2CCN(c3cc(-c4ccncc4)[nH]n3)C2=O)ccc1F
InChIInChI=1S/C20H16FN5O/c1-22-18-11-13(2-3-16(18)21)10-15-6-9-26(20(15)27)19-12-17(24-25-19)14-4-7-23-8-5-14/h2-5,7-8,11-12,15H,6,9-10H2,(H,24,25)
InChIKeyQSWZWJRQPWKSPJ-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.76
Rot. Bonds4

About 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one

3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one (PubChem CID 162784463) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
PubChem CID162784463
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
SMILES[C-]#[N+]c1cc(CC2CCN(c3cc(-c4ccncc4)[nH]n3)C2=O)ccc1F
InChIInChI=1S/C20H16FN5O/c1-22-18-11-13(2-3-16(18)21)10-15-6-9-26(20(15)27)19-12-17(24-25-19)14-4-7-23-8-5-14/h2-5,7-8,11-12,15H,6,9-10H2,(H,24,25)
InChIKeyQSWZWJRQPWKSPJ-UHFFFAOYSA-N
XLogP3.76
TPSA66.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784441
(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784495
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784404
(3S)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784547
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784385
2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
CID 162784475
4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile
CID 162784457
2-fluoro-4-[[(3R)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
CID 162784490
(3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one
CID 162784532
(3R)-3-[(4-chlorophenyl)methyl]-4-methyl-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperazin-2-one
CID 162784388
(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784424
ethane;1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)-3-[(4-methylphenyl)methyl]pyrrolidin-2-one;propane
CID 162740263

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one (CID 162784463) is 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one is [C-]#[N+]c1cc(CC2CCN(c3cc(-c4ccncc4)[nH]n3)C2=O)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one?
The InChIKey is QSWZWJRQPWKSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c1-22-18-11-13(2-3-16(18)21)10-15-6-9-26(20(15)27)19-12-17(24-25-19)14-4-7-23-8-5-14/h2-5,7-8,11-12,15H,6,9-10H2,(H,24,25).
What are the key properties of 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one?
3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one has a molecular weight of 361.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 162784463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).