N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C20H20F2N6O — CID 155135600

IUPACN-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCCCF
InChIInChI=1S/C20H20F2N6O/c1-13(16-9-15(22)3-4-18(16)29-8-2-6-21)26-19-5-7-28-20(27-19)17(12-25-28)14-10-23-24-11-14/h3-5,7,9-13H,2,6,8H2,1H3,(H,23,24)(H,26,27)
InChIKeyBMHOHCAOFWXWAM-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.17
Rot. Bonds8

About N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155135600) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155135600
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC NameN-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCCCF
InChIInChI=1S/C20H20F2N6O/c1-13(16-9-15(22)3-4-18(16)29-8-2-6-21)26-19-5-7-28-20(27-19)17(12-25-28)14-10-23-24-11-14/h3-5,7,9-13H,2,6,8H2,1H3,(H,23,24)(H,26,27)
InChIKeyBMHOHCAOFWXWAM-UHFFFAOYSA-N
XLogP4.17
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 155135600) is N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCCCF.
What is the InChIKey of N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is BMHOHCAOFWXWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O/c1-13(16-9-15(22)3-4-18(16)29-8-2-6-21)26-19-5-7-28-20(27-19)17(12-25-28)14-10-23-24-11-14/h3-5,7,9-13H,2,6,8H2,1H3,(H,23,24)(H,26,27).
What are the key properties of N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 398.42 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-(3-fluoropropoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 155135600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).