3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

C18H18FN5O — CID 130345172

IUPAC3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCn1nccc1-c1ccc2c(c1)CCN2C(=O)C1(F)CCN(C#N)C1
InChIInChI=1S/C18H18FN5O/c1-22-15(4-7-21-22)13-2-3-16-14(10-13)5-8-24(16)17(25)18(19)6-9-23(11-18)12-20/h2-4,7,10H,5-6,8-9,11H2,1H3
InChIKeyVVXQPPOOCIIULF-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.87
Rot. Bonds2

About 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 130345172) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID130345172
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESCn1nccc1-c1ccc2c(c1)CCN2C(=O)C1(F)CCN(C#N)C1
InChIInChI=1S/C18H18FN5O/c1-22-15(4-7-21-22)13-2-3-16-14(10-13)5-8-24(16)17(25)18(19)6-9-23(11-18)12-20/h2-4,7,10H,5-6,8-9,11H2,1H3
InChIKeyVVXQPPOOCIIULF-UHFFFAOYSA-N
XLogP1.87
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.87
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

3-(3,5-Dimethylpyrazol-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 24790949
1-(2,3-Dihydroindol-1-yl)-3-pyrazol-1-ylbutan-1-one
CID 24793689
1-[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]indoline
CID 1225706
1-(2,3-Dihydroindol-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 9551373
1-(2-Methyl-2,3-dihydroindol-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 24790940
1-(2,3-Dihydroindol-1-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 24790998
1-[3-(3-methyl-1H-pyrazol-1-yl)butanoyl]indoline
CID 24791001
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]indoline
CID 24792824
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'-Cyclopentyl-1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71568899
1-(2-fluoro-4-(1-Methyl-1H-pyrazol-4-yl)benzyl)-1'-Methylspiro[indoline-3,3'-pyrrolidin]-2-one
CID 71570627

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (CID 130345172) is 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is Cn1nccc1-c1ccc2c(c1)CCN2C(=O)C1(F)CCN(C#N)C1.
What is the InChIKey of 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is VVXQPPOOCIIULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-22-15(4-7-21-22)13-2-3-16-14(10-13)5-8-24(16)17(25)18(19)6-9-23(11-18)12-20/h2-4,7,10H,5-6,8-9,11H2,1H3.
What are the key properties of 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile?
3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 339.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[5-(2-methylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130345172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).