3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine

C16H21FN4O — CID 77297985

IUPAC3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine
SMILESNCCCOc1ccc(F)cc1C1CCCN1c1ccn[nH]1
InChIInChI=1S/C16H21FN4O/c17-12-4-5-15(22-10-2-7-18)13(11-12)14-3-1-9-21(14)16-6-8-19-20-16/h4-6,8,11,14H,1-3,7,9-10,18H2,(H,19,20)
InChIKeyFNOYWMOYJQSQDY-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.62
Rot. Bonds6

About 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine

3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine (PubChem CID 77297985) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine
PubChem CID77297985
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine
SMILESNCCCOc1ccc(F)cc1C1CCCN1c1ccn[nH]1
InChIInChI=1S/C16H21FN4O/c17-12-4-5-15(22-10-2-7-18)13(11-12)14-3-1-9-21(14)16-6-8-19-20-16/h4-6,8,11,14H,1-3,7,9-10,18H2,(H,19,20)
InChIKeyFNOYWMOYJQSQDY-UHFFFAOYSA-N
XLogP2.62
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine?
The IUPAC name of 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine (CID 77297985) is 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine is NCCCOc1ccc(F)cc1C1CCCN1c1ccn[nH]1.
What is the InChIKey of 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine?
The InChIKey is FNOYWMOYJQSQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O/c17-12-4-5-15(22-10-2-7-18)13(11-12)14-3-1-9-21(14)16-6-8-19-20-16/h4-6,8,11,14H,1-3,7,9-10,18H2,(H,19,20).
What are the key properties of 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine?
3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine has a molecular weight of 304.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 77297985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).