1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one

C21H24FN3O — CID 176914466

IUPAC1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCC2(c3ccc(-c4cn[nH]c4)cc3F)CC2C1
InChIInChI=1S/C21H24FN3O/c22-19-9-15(16-11-23-24-12-16)3-4-18(19)21-6-5-14(8-17(21)10-21)13-25-7-1-2-20(25)26/h3-4,9,11-12,14,17H,1-2,5-8,10,13H2,(H,23,24)
InChIKeyXGCHPFOQKGMESH-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.90
Rot. Bonds4

About 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one

1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one (PubChem CID 176914466) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one
PubChem CID176914466
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCC2(c3ccc(-c4cn[nH]c4)cc3F)CC2C1
InChIInChI=1S/C21H24FN3O/c22-19-9-15(16-11-23-24-12-16)3-4-18(19)21-6-5-14(8-17(21)10-21)13-25-7-1-2-20(25)26/h3-4,9,11-12,14,17H,1-2,5-8,10,13H2,(H,23,24)
InChIKeyXGCHPFOQKGMESH-UHFFFAOYSA-N
XLogP3.90
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one (CID 176914466) is 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CCC2(c3ccc(-c4cn[nH]c4)cc3F)CC2C1.
What is the InChIKey of 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one?
The InChIKey is XGCHPFOQKGMESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c22-19-9-15(16-11-23-24-12-16)3-4-18(19)21-6-5-14(8-17(21)10-21)13-25-7-1-2-20(25)26/h3-4,9,11-12,14,17H,1-2,5-8,10,13H2,(H,23,24).
What are the key properties of 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one?
1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one has a molecular weight of 353.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-bicyclo[4.1.0]heptanyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 176914466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).