3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile

C24H22FN5O — CID 130345282

IUPAC3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile
SMILESN#CN1CCC(F)(C(=O)N2CCc3cc(-c4cnn(Cc5ccccc5)c4)ccc32)C1
InChIInChI=1S/C24H22FN5O/c25-24(9-11-28(16-24)17-26)23(31)30-10-8-20-12-19(6-7-22(20)30)21-13-27-29(15-21)14-18-4-2-1-3-5-18/h1-7,12-13,15H,8-11,14,16H2
InChIKeyGYNJSMBZJUINRZ-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.38
Rot. Bonds4

About 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile

3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile (PubChem CID 130345282) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile
PubChem CID130345282
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile
SMILESN#CN1CCC(F)(C(=O)N2CCc3cc(-c4cnn(Cc5ccccc5)c4)ccc32)C1
InChIInChI=1S/C24H22FN5O/c25-24(9-11-28(16-24)17-26)23(31)30-10-8-20-12-19(6-7-22(20)30)21-13-27-29(15-21)14-18-4-2-1-3-5-18/h1-7,12-13,15H,8-11,14,16H2
InChIKeyGYNJSMBZJUINRZ-UHFFFAOYSA-N
XLogP3.38
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-Dihydroindol-1-yl)-3-pyrazol-1-ylbutan-1-one
CID 24793689
1-(2,3-Dihydroindol-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 9551373
3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one
CID 155537652
1-(2-Methyl-2,3-dihydroindol-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 24790940
1-[3-(3-methyl-1H-pyrazol-1-yl)butanoyl]indoline
CID 24791001
1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]indoline
CID 24792825
2-methyl-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]indoline
CID 24793569
1-[2-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)-benzyl]-1,3-dihydro-indol-2-one
CID 71533547
3-amino-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-indol-2-one
CID 71540044
1'-Cyclopentyl-1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71568899
1'-Cyclopentyl-1-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71568900
1'-Cyclopentyl-1-[[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71569052

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile?
The IUPAC name of 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile (CID 130345282) is 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile is N#CN1CCC(F)(C(=O)N2CCc3cc(-c4cnn(Cc5ccccc5)c4)ccc32)C1.
What is the InChIKey of 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile?
The InChIKey is GYNJSMBZJUINRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c25-24(9-11-28(16-24)17-26)23(31)30-10-8-20-12-19(6-7-22(20)30)21-13-27-29(15-21)14-18-4-2-1-3-5-18/h1-7,12-13,15H,8-11,14,16H2.
What are the key properties of 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile?
3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile has a molecular weight of 415.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-benzylpyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile is sourced from PubChem (CID 130345282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).